GENERAL INFO

Title: 000184987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -937.959265778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4345 0.7990 0.0147 0.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7998 -87.3562 -101.5795 -0.4873 0.1162 0.2875

JOB |

Energies

Energy Value Units
SCF Done: -937.959257564 Eh
Zero-point correction 0.212600 Eh
Thermal correction to Energy 0.225636 Eh
Thermal correction to Enthalpy 0.226580 Eh
Thermal correction to Gibbs Free Energy 0.172963 Eh
Sum of electronic and zero-point Energies -937.746657 Eh
Sum of electronic and thermal Energies -937.733621 Eh
Sum of electronic and thermal Enthalpies -937.732677 Eh
Sum of electronic and thermal Free Energies -937.786294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4896 0.7666 0.0010 0.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7258 -87.1284 -101.5863 0.0727 -0.0056 0.0033

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