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    So4 2 - HF - View Job

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    nonso
    This document summarizes the results of a Gaussian calculation that optimized the geometry and calculated vibrational frequencies of an O4S molecule. The calculation found an optimized structure with C2v symmetry. Frequency analysis identified 9 normal modes, including a low frequency bending mode at 479 cm-1 and higher frequency stretching modes above 1000 cm-1. The calculation also reports molecular properties like partial charges, rotational constants, and enthalpy values.

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    So4 2 - HF - View Job

    Uploaded by

    nonso
    12 views3 pages
    This document summarizes the results of a Gaussian calculation that optimized the geometry and calculated vibrational frequencies of an O4S molecule. The calculation found an optimized structure with C2v symmetry. Frequency analysis identified 9 normal modes, including a low frequency bending mode at 479 cm-1 and higher frequency stretching modes above 1000 cm-1. The calculation also reports molecular properties like partial charges, rotational constants, and enthalpy values.

    Original Description:

    Computational Chemistry depiction of SO4 two using gaussian chemical constructor. ENjoy

    Original Title

    so4 2- HF - View Job

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    This document summarizes the results of a Gaussian calculation that optimized the geometry and calculated vibrational frequencies of an O4S molecule. The calculation found an optimized structure with C2v symmetry. Frequency analysis identified 9 normal modes, including a low frequency bending mode at 479 cm-1 and higher frequency stretching modes above 1000 cm-1. The calculation also reports molecular properties like partial charges, rotational constants, and enthalpy values.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Flag for inappropriate content
    Download as pdf or txt
    12 views3 pages

    So4 2 - HF - View Job

    Uploaded by

    nonso
    This document summarizes the results of a Gaussian calculation that optimized the geometry and calculated vibrational frequencies of an O4S molecule. The calculation found an optimized structure with C2v symmetry. Frequency analysis identified 9 normal modes, including a low frequency bending mode at 479 cm-1 and higher frequency stretching modes above 1000 cm-1. The calculation also reports molecular properties like partial charges, rotational constants, and enthalpy values.

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    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Flag for inappropriate content
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    of 3

    1163 - View Job

    1 of 3

    http://gaussian.uwinnipeg.ca/cgi-bin/webmo/jobmgr.cgi

    View Job 1163: O4S, Optimize + Vib Freq Gaussian


    Molecule Viewer

    Data Viewer

    Calculated Quantities
    10/21/2015 4:01 PM

    1163 - View Job

    2 of 3

    http://gaussian.uwinnipeg.ca/cgi-bin/webmo/jobmgr.cgi

    Quantity

    Value

    Route

    #N HF/cc-pVTZ OPT FREQ Geom=Connectivity

    Geometry
    Sequence

    Step

    Energy

    -695.198927746

    -696.063738430

    -696.841579023

    -696.932514515

    -696.986045989

    -696.986048876

    -696.986048876

    -696.986048876

    Animation speed
    Loop
    Stoichiometry

    O S(2-)

    Symmetry

    TD

    Basis

    CC-pVTZ

    RHF Energy

    -696.986048876 Hartree

    ZPE

    0.017567 Hartree

    Conditions

    298.150K, 1.00000 atm

    Internal
    Energy

    -696.964731 Hartree

    Enthalpy

    -696.963787 Hartree

    Free Energy

    -696.993415 Hartree

    12.057 cal/mol-K

    Entropy

    62.357 cal/mol-K

    Rotational
    Constants

    Dipole
    Moment
    Partial
    Charges

    -1

    Constant

    Frequency (GHz)

    Frequency (cm )

    5.45614

    0.18199724024

    5.45614

    0.18199724024

    5.45614

    0.18199724024

    0.0000 Debye

    Atom Symbol

    Charge

    1.258529

    -0.814632

    -0.814632

    10/21/2015 4:01 PM

    1163 - View Job

    3 of 3

    Vibrational
    Modes

    http://gaussian.uwinnipeg.ca/cgi-bin/webmo/jobmgr.cgi

    -0.814632

    -0.814632

    -1

    Mode Symmetry

    Frequency (cm )

    IR (Raman) Intensity Actions

    479.9595

    0.0000(1.9971)

    479.9595

    0.0000(1.9971)

    T2

    679.1987

    48.1030(3.0170)

    T2

    679.1987

    48.1030(3.0170)

    T2

    679.1987

    48.1030(3.0170)

    A1

    1056.3072

    0.0000(16.5434)

    T2

    1219.0051

    507.6410(2.1598)

    T2

    1219.0051

    507.6410(2.1598)

    T2

    1219.0051

    507.6410(2.1598)

    Frequency Scale Factor


    Normal Mode Amplitude
    Animation Speed
    IR Spectrum
    Raman Spectrum
    -1

    Peak Width (cm )


    Quote

    THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE
    TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN
    INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974

    Server

    gaussian.uwinnipeg.ca (25799)

    CPU time

    336.9 sec

    10/21/2015 4:01 PM

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