GENERAL INFO

Title: 000177591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 1 S 2
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: -990.028501388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6100 -1.6413 -2.9094 3.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9197 -55.1231 -53.0091 3.1898 -2.4587 2.4540

JOB |

Energies

Energy Value Units
SCF Done: -990.028519293 Eh
Zero-point correction 0.103504 Eh
Thermal correction to Energy 0.112705 Eh
Thermal correction to Enthalpy 0.113649 Eh
Thermal correction to Gibbs Free Energy 0.067162 Eh
Sum of electronic and zero-point Energies -989.925016 Eh
Sum of electronic and thermal Energies -989.915815 Eh
Sum of electronic and thermal Enthalpies -989.914870 Eh
Sum of electronic and thermal Free Energies -989.961357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6807 -1.2379 3.0648 3.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4099 -55.1471 -52.1554 -4.1589 -2.9340 -1.4964

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