GENERAL INFO

Title: 000085501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -861.829762451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3307 -1.1573 0.0484 1.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4467 -80.2719 -88.2228 -0.1532 -0.0810 -0.3097

JOB |

Energies

Energy Value Units
SCF Done: -861.829746279 Eh
Zero-point correction 0.203909 Eh
Thermal correction to Energy 0.214383 Eh
Thermal correction to Enthalpy 0.215327 Eh
Thermal correction to Gibbs Free Energy 0.167878 Eh
Sum of electronic and zero-point Energies -861.625837 Eh
Sum of electronic and thermal Energies -861.615363 Eh
Sum of electronic and thermal Enthalpies -861.614419 Eh
Sum of electronic and thermal Free Energies -861.661869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3515 -1.1337 0.0337 1.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7218 -79.8733 -88.2294 -0.1295 -0.0595 -0.2150

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