GENERAL INFO

Title: 000139435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 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: -1319.98922111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4862 -0.7700 -0.0146 2.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9139 -93.3060 -93.3899 9.3128 6.2704 0.3016

JOB |

Energies

Energy Value Units
SCF Done: -1319.98910164 Eh
Zero-point correction 0.168983 Eh
Thermal correction to Energy 0.180401 Eh
Thermal correction to Enthalpy 0.181346 Eh
Thermal correction to Gibbs Free Energy 0.129670 Eh
Sum of electronic and zero-point Energies -1319.820118 Eh
Sum of electronic and thermal Energies -1319.808700 Eh
Sum of electronic and thermal Enthalpies -1319.807756 Eh
Sum of electronic and thermal Free Energies -1319.859431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4488 -0.8744 0.1235 2.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9737 -92.1877 -93.5061 10.5410 4.5106 0.4717

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