GENERAL INFO

Title: 000264027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl6S
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: -3464.64997322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8214 1.8422 -0.5749 2.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8335 -137.6430 -134.3583 -2.0771 -2.2814 -2.8738

JOB |

Energies

Energy Value Units
SCF Done: -3464.64999972 Eh
Zero-point correction 0.098044 Eh
Thermal correction to Energy 0.114446 Eh
Thermal correction to Enthalpy 0.115391 Eh
Thermal correction to Gibbs Free Energy 0.049516 Eh
Sum of electronic and zero-point Energies -3464.551956 Eh
Sum of electronic and thermal Energies -3464.535553 Eh
Sum of electronic and thermal Enthalpies -3464.534609 Eh
Sum of electronic and thermal Free Energies -3464.600484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5797 2.0491 -0.5899 2.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1343 -132.9931 -137.9542 1.6506 -1.7861 2.1399

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