GENERAL INFO

Title: 000253971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Cl5O3S
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: -3382.75195855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4564 2.0094 2.7655 5.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4088 -160.8662 -170.4844 -4.3006 -7.6751 -2.0604

JOB |

Energies

Energy Value Units
SCF Done: -3382.75200174 Eh
Zero-point correction 0.139307 Eh
Thermal correction to Energy 0.160614 Eh
Thermal correction to Enthalpy 0.161558 Eh
Thermal correction to Gibbs Free Energy 0.084550 Eh
Sum of electronic and zero-point Energies -3382.612695 Eh
Sum of electronic and thermal Energies -3382.591388 Eh
Sum of electronic and thermal Enthalpies -3382.590443 Eh
Sum of electronic and thermal Free Energies -3382.667452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4045 3.0926 -1.6062 5.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5905 -163.3921 -167.3087 9.9441 -5.7170 4.9295

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