GENERAL INFO

Title: 000097584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62945
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: -1319.98946957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0912 0.3726 -0.3038 1.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1980 -98.4422 -93.0080 12.0950 0.2857 -1.0485

JOB |

Energies

Energy Value Units
SCF Done: -1319.98944611 Eh
Zero-point correction 0.168988 Eh
Thermal correction to Energy 0.180398 Eh
Thermal correction to Enthalpy 0.181342 Eh
Thermal correction to Gibbs Free Energy 0.129677 Eh
Sum of electronic and zero-point Energies -1319.820458 Eh
Sum of electronic and thermal Energies -1319.809048 Eh
Sum of electronic and thermal Enthalpies -1319.808104 Eh
Sum of electronic and thermal Free Energies -1319.859769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1016 -0.2257 0.3977 1.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3566 -97.0219 -92.9765 -12.6739 2.3167 0.2850

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