GENERAL INFO

Title: 000298602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClO2S
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: -1470.25528585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9160 -3.1800 -0.7122 5.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1954 -110.5506 -106.3558 4.7936 11.8333 -1.1462

JOB |

Energies

Energy Value Units
SCF Done: -1470.25529038 Eh
Zero-point correction 0.176358 Eh
Thermal correction to Energy 0.191082 Eh
Thermal correction to Enthalpy 0.192026 Eh
Thermal correction to Gibbs Free Energy 0.132911 Eh
Sum of electronic and zero-point Energies -1470.078933 Eh
Sum of electronic and thermal Energies -1470.064209 Eh
Sum of electronic and thermal Enthalpies -1470.063264 Eh
Sum of electronic and thermal Free Energies -1470.122380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9781 -2.9200 1.2666 5.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0030 -110.2080 -108.1855 9.2986 4.1919 1.0459

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