GENERAL INFO

Title: 000164797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -898.602063504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3153 0.3401 0.0071 0.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4350 -87.8734 -85.8746 -0.9538 0.0420 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -898.602065559 Eh
Zero-point correction 0.181339 Eh
Thermal correction to Energy 0.192771 Eh
Thermal correction to Enthalpy 0.193715 Eh
Thermal correction to Gibbs Free Energy 0.142642 Eh
Sum of electronic and zero-point Energies -898.420726 Eh
Sum of electronic and thermal Energies -898.409295 Eh
Sum of electronic and thermal Enthalpies -898.408350 Eh
Sum of electronic and thermal Free Energies -898.459424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3112 0.3439 -0.0065 0.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4916 -87.8335 -85.8745 0.6644 0.0467 -0.0056

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