GENERAL INFO

Title: 000102921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 1 S 1
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: -592.056156609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0291 0.0734 -2.1294 2.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2551 -35.8422 -37.7170 -1.2180 -0.9893 0.7394

JOB |

Energies

Energy Value Units
SCF Done: -592.056150812 Eh
Zero-point correction 0.105399 Eh
Thermal correction to Energy 0.112172 Eh
Thermal correction to Enthalpy 0.113117 Eh
Thermal correction to Gibbs Free Energy 0.075194 Eh
Sum of electronic and zero-point Energies -591.950752 Eh
Sum of electronic and thermal Energies -591.943978 Eh
Sum of electronic and thermal Enthalpies -591.943034 Eh
Sum of electronic and thermal Free Energies -591.980957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7723 0.5770 2.1608 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3236 -37.0628 -37.6235 -3.8525 -1.5127 -1.0464

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