GENERAL INFO

Title: 000068939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 O 3 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: -2923.46381777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0727 -1.0390 2.1005 3.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6714 -158.8673 -152.6107 -1.2271 4.5912 12.1923

JOB |

Energies

Energy Value Units
SCF Done: -2923.46380402 Eh
Zero-point correction 0.149095 Eh
Thermal correction to Energy 0.169088 Eh
Thermal correction to Enthalpy 0.170032 Eh
Thermal correction to Gibbs Free Energy 0.098043 Eh
Sum of electronic and zero-point Energies -2923.314709 Eh
Sum of electronic and thermal Energies -2923.294716 Eh
Sum of electronic and thermal Enthalpies -2923.293772 Eh
Sum of electronic and thermal Free Energies -2923.365761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1878 0.2448 2.1717 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0102 -160.8154 -150.6302 1.8952 -0.7057 -12.3859

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