GENERAL INFO

Title: 000224198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12OS
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: -860.842177635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5749 0.3810 0.3985 0.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4670 -77.8399 -81.4066 5.5598 0.0382 5.5049

JOB |

Energies

Energy Value Units
SCF Done: -860.842238901 Eh
Zero-point correction 0.194101 Eh
Thermal correction to Energy 0.205404 Eh
Thermal correction to Enthalpy 0.206349 Eh
Thermal correction to Gibbs Free Energy 0.156394 Eh
Sum of electronic and zero-point Energies -860.648138 Eh
Sum of electronic and thermal Energies -860.636834 Eh
Sum of electronic and thermal Enthalpies -860.635890 Eh
Sum of electronic and thermal Free Energies -860.685844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5886 0.3480 -0.4082 0.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8202 -77.1013 -81.4444 -5.9569 -0.5213 -5.4394

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