GENERAL INFO

Title: 000247188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl4OS
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: -2621.03523192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0577 0.6151 -0.3526 0.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2765 -113.7407 -113.9145 -3.1995 -2.1117 3.6392

JOB |

Energies

Energy Value Units
SCF Done: -2621.03522409 Eh
Zero-point correction 0.120425 Eh
Thermal correction to Energy 0.135373 Eh
Thermal correction to Enthalpy 0.136317 Eh
Thermal correction to Gibbs Free Energy 0.075549 Eh
Sum of electronic and zero-point Energies -2620.914800 Eh
Sum of electronic and thermal Energies -2620.899851 Eh
Sum of electronic and thermal Enthalpies -2620.898907 Eh
Sum of electronic and thermal Free Energies -2620.959675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0629 -0.1846 -0.6842 0.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9141 -112.4149 -115.4664 -3.7697 2.6373 -2.9977

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