GENERAL INFO

Title: 000234222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O8S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1709.57458504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.0003 -0.4726 0.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2206 -131.4132 -113.9233 -35.2577 0.0164 0.0173

JOB |

Energies

Energy Value Units
SCF Done: -1709.57458103 Eh
Zero-point correction 0.228501 Eh
Thermal correction to Energy 0.249350 Eh
Thermal correction to Enthalpy 0.250294 Eh
Thermal correction to Gibbs Free Energy 0.175713 Eh
Sum of electronic and zero-point Energies -1709.346080 Eh
Sum of electronic and thermal Energies -1709.325231 Eh
Sum of electronic and thermal Enthalpies -1709.324287 Eh
Sum of electronic and thermal Free Energies -1709.398868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.4725 -0.0001 0.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7798 -114.1828 -131.8543 -0.0094 35.0718 -0.0046

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