GENERAL INFO

Title: 000240604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16OS
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: -787.141501038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2988 -0.5216 -0.7776 0.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6928 -71.2010 -73.8012 1.2685 2.7132 -2.3385

JOB |

Energies

Energy Value Units
SCF Done: -787.141500727 Eh
Zero-point correction 0.222513 Eh
Thermal correction to Energy 0.235354 Eh
Thermal correction to Enthalpy 0.236298 Eh
Thermal correction to Gibbs Free Energy 0.183702 Eh
Sum of electronic and zero-point Energies -786.918987 Eh
Sum of electronic and thermal Energies -786.906147 Eh
Sum of electronic and thermal Enthalpies -786.905203 Eh
Sum of electronic and thermal Free Energies -786.957798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2677 -0.9455 0.0146 0.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5222 -75.4097 -69.8546 2.5268 0.0283 -0.0007

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