GENERAL INFO

Title: 000137738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -939.121751323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6149 -1.7267 -1.3172 2.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7610 -94.5757 -95.6902 -0.8038 3.7206 -0.5838

JOB |

Energies

Energy Value Units
SCF Done: -939.121695798 Eh
Zero-point correction 0.232941 Eh
Thermal correction to Energy 0.247413 Eh
Thermal correction to Enthalpy 0.248358 Eh
Thermal correction to Gibbs Free Energy 0.187634 Eh
Sum of electronic and zero-point Energies -938.888755 Eh
Sum of electronic and thermal Energies -938.874282 Eh
Sum of electronic and thermal Enthalpies -938.873338 Eh
Sum of electronic and thermal Free Energies -938.934062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7579 2.0099 -0.4403 2.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5376 -94.9859 -95.1400 0.0411 -3.5103 0.7906

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