GENERAL INFO

Title: 000282653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2NO2S
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: -1984.77837731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0307 5.5833 0.5833 5.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6493 -131.0665 -123.0727 17.0191 5.2827 -2.0349

JOB |

Energies

Energy Value Units
SCF Done: -1984.77833990 Eh
Zero-point correction 0.181043 Eh
Thermal correction to Energy 0.198349 Eh
Thermal correction to Enthalpy 0.199293 Eh
Thermal correction to Gibbs Free Energy 0.132870 Eh
Sum of electronic and zero-point Energies -1984.597297 Eh
Sum of electronic and thermal Energies -1984.579991 Eh
Sum of electronic and thermal Enthalpies -1984.579047 Eh
Sum of electronic and thermal Free Energies -1984.645470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4620 5.5806 0.3999 5.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4906 -127.8928 -123.1404 18.6673 5.0785 -2.2335

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