GENERAL INFO

Title: 000264029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl4S
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: -2545.90122780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0863 -0.9262 -1.7073 2.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3003 -111.0756 -107.1057 1.0200 2.1333 6.0072

JOB |

Energies

Energy Value Units
SCF Done: -2545.90119061 Eh
Zero-point correction 0.117354 Eh
Thermal correction to Energy 0.131192 Eh
Thermal correction to Enthalpy 0.132136 Eh
Thermal correction to Gibbs Free Energy 0.072242 Eh
Sum of electronic and zero-point Energies -2545.783837 Eh
Sum of electronic and thermal Energies -2545.769999 Eh
Sum of electronic and thermal Enthalpies -2545.769055 Eh
Sum of electronic and thermal Free Energies -2545.828948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9052 -1.1961 1.7509 2.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8878 -112.1672 -105.5599 1.3934 -2.7302 -5.5957

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