GENERAL INFO

Title: 000141906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -787.127309106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6296 0.3491 -1.5612 2.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5205 -73.5803 -71.0980 1.0664 -1.8318 0.4396

JOB |

Energies

Energy Value Units
SCF Done: -787.127389285 Eh
Zero-point correction 0.224997 Eh
Thermal correction to Energy 0.237129 Eh
Thermal correction to Enthalpy 0.238073 Eh
Thermal correction to Gibbs Free Energy 0.188431 Eh
Sum of electronic and zero-point Energies -786.902393 Eh
Sum of electronic and thermal Energies -786.890260 Eh
Sum of electronic and thermal Enthalpies -786.889316 Eh
Sum of electronic and thermal Free Energies -786.938958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7362 0.1236 1.4782 2.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0495 -72.9215 -70.7929 -2.4071 -1.8534 0.2588

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