GENERAL INFO

Title: 000179294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110187
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: -2696.93667638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8211 0.0000 0.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0793 -138.7889 -135.6106 0.0007 0.0758 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2696.93667619 Eh
Zero-point correction 0.119335 Eh
Thermal correction to Energy 0.134060 Eh
Thermal correction to Enthalpy 0.135004 Eh
Thermal correction to Gibbs Free Energy 0.076182 Eh
Sum of electronic and zero-point Energies -2696.817342 Eh
Sum of electronic and thermal Energies -2696.802617 Eh
Sum of electronic and thermal Enthalpies -2696.801672 Eh
Sum of electronic and thermal Free Energies -2696.860494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8211 0.0000 0.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0792 -138.6668 -135.6107 0.0000 -0.0553 0.0000

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