GENERAL INFO

Title: 000102545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81955
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: -592.053070282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1517 3.0590 -1.5068 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3188 -41.0727 -37.5892 2.7130 0.0265 2.0645

JOB |

Energies

Energy Value Units
SCF Done: -592.053073753 Eh
Zero-point correction 0.104676 Eh
Thermal correction to Energy 0.111882 Eh
Thermal correction to Enthalpy 0.112827 Eh
Thermal correction to Gibbs Free Energy 0.073728 Eh
Sum of electronic and zero-point Energies -591.948398 Eh
Sum of electronic and thermal Energies -591.941191 Eh
Sum of electronic and thermal Enthalpies -591.940247 Eh
Sum of electronic and thermal Free Energies -591.979346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2283 -3.0459 1.4726 3.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6277 -40.9598 -37.6803 -1.5965 -0.4167 2.2568

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