GENERAL INFO

Title: 000040514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 4 S 2
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: -2904.62020966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9529 0.5736 0.1770 2.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5216 -119.0975 -112.0140 -1.7873 -0.6119 3.8984

JOB |

Energies

Energy Value Units
SCF Done: -2904.62029604 Eh
Zero-point correction 0.089516 Eh
Thermal correction to Energy 0.103971 Eh
Thermal correction to Enthalpy 0.104915 Eh
Thermal correction to Gibbs Free Energy 0.044116 Eh
Sum of electronic and zero-point Energies -2904.530780 Eh
Sum of electronic and thermal Energies -2904.516326 Eh
Sum of electronic and thermal Enthalpies -2904.515381 Eh
Sum of electronic and thermal Free Energies -2904.576180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9588 0.5809 -0.0166 2.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0239 -116.9875 -114.0513 -2.7002 -0.6008 4.9674

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