GENERAL INFO

Title: 000237364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2S2
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: -1260.10735510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2500 1.9237 -2.8994 7.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2774 -92.7422 -92.2615 -14.4671 9.1884 -3.5050

JOB |

Energies

Energy Value Units
SCF Done: -1260.10734541 Eh
Zero-point correction 0.227856 Eh
Thermal correction to Energy 0.243190 Eh
Thermal correction to Enthalpy 0.244134 Eh
Thermal correction to Gibbs Free Energy 0.184781 Eh
Sum of electronic and zero-point Energies -1259.879489 Eh
Sum of electronic and thermal Energies -1259.864155 Eh
Sum of electronic and thermal Enthalpies -1259.863211 Eh
Sum of electronic and thermal Free Energies -1259.922564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5698 -2.3434 1.5873 7.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9364 -90.6571 -91.8498 14.8079 -2.3497 -5.8565

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