GENERAL INFO

Title: 000179220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110227
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: -2696.94913532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8830 -3.0932 -0.0003 3.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0557 -127.0024 -135.3043 -3.9695 -0.0004 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2696.94912349 Eh
Zero-point correction 0.119759 Eh
Thermal correction to Energy 0.134403 Eh
Thermal correction to Enthalpy 0.135348 Eh
Thermal correction to Gibbs Free Energy 0.076516 Eh
Sum of electronic and zero-point Energies -2696.829365 Eh
Sum of electronic and thermal Energies -2696.814720 Eh
Sum of electronic and thermal Enthalpies -2696.813776 Eh
Sum of electronic and thermal Free Energies -2696.872608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7093 3.1925 0.0003 3.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9714 -124.9250 -135.3043 4.4076 0.0003 0.0008

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