GENERAL INFO

Title: 000128553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 O 2 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: -2197.39541443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9975 -1.2907 4.0428 4.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7180 -111.8602 -104.2006 -4.5468 12.8907 -1.1002

JOB |

Energies

Energy Value Units
SCF Done: -2197.39542264 Eh
Zero-point correction 0.103649 Eh
Thermal correction to Energy 0.117684 Eh
Thermal correction to Enthalpy 0.118628 Eh
Thermal correction to Gibbs Free Energy 0.061718 Eh
Sum of electronic and zero-point Energies -2197.291773 Eh
Sum of electronic and thermal Energies -2197.277739 Eh
Sum of electronic and thermal Enthalpies -2197.276795 Eh
Sum of electronic and thermal Free Energies -2197.333705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8066 1.5436 4.0440 4.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9048 -112.8478 -104.9893 -4.7602 -13.2419 -0.2324

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