GENERAL INFO

Title: 000078925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51787
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: -592.049720497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4109 -2.6266 1.0991 2.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9419 -40.0511 -40.1345 0.5047 4.2486 1.3930

JOB |

Energies

Energy Value Units
SCF Done: -592.049729782 Eh
Zero-point correction 0.106704 Eh
Thermal correction to Energy 0.114149 Eh
Thermal correction to Enthalpy 0.115093 Eh
Thermal correction to Gibbs Free Energy 0.074553 Eh
Sum of electronic and zero-point Energies -591.943026 Eh
Sum of electronic and thermal Energies -591.935581 Eh
Sum of electronic and thermal Enthalpies -591.934637 Eh
Sum of electronic and thermal Free Energies -591.975177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5165 2.5201 -1.2874 2.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7430 -39.2353 -40.3023 -0.7894 -4.1914 1.1890

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