GENERAL INFO

Title: 000086406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 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: -2696.95127736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 1.3884 0.0001 1.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7036 -121.8719 -135.2536 7.4804 0.0005 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2696.95130359 Eh
Zero-point correction 0.119743 Eh
Thermal correction to Energy 0.134434 Eh
Thermal correction to Enthalpy 0.135378 Eh
Thermal correction to Gibbs Free Energy 0.076440 Eh
Sum of electronic and zero-point Energies -2696.831561 Eh
Sum of electronic and thermal Energies -2696.816870 Eh
Sum of electronic and thermal Enthalpies -2696.815926 Eh
Sum of electronic and thermal Free Energies -2696.874864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1815 1.4010 0.0001 1.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4683 -120.6986 -135.2534 5.9260 0.0005 0.0009

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