GENERAL INFO

Title: 000248725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14Cl4N2S2
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: -3590.77995907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3452 -2.0146 -2.7798 3.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8298 -247.2698 -210.1792 -22.5104 1.2641 7.8827

JOB |

Energies

Energy Value Units
SCF Done: -3590.78001802 Eh
Zero-point correction 0.297580 Eh
Thermal correction to Energy 0.325693 Eh
Thermal correction to Enthalpy 0.326637 Eh
Thermal correction to Gibbs Free Energy 0.230611 Eh
Sum of electronic and zero-point Energies -3590.482438 Eh
Sum of electronic and thermal Energies -3590.454325 Eh
Sum of electronic and thermal Enthalpies -3590.453381 Eh
Sum of electronic and thermal Free Energies -3590.549407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5278 -1.4450 -3.0887 3.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5930 -263.7168 -206.6681 -14.7844 -0.6578 2.7921

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