GENERAL INFO

Title: 000269832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H12Cl2N4O2S2
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: -2929.37791113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0055 2.1644 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9950 -210.4643 -213.4558 13.3339 -0.0168 -0.0202

JOB |

Energies

Energy Value Units
SCF Done: -2929.37791906 Eh
Zero-point correction 0.292398 Eh
Thermal correction to Energy 0.320090 Eh
Thermal correction to Enthalpy 0.321034 Eh
Thermal correction to Gibbs Free Energy 0.227345 Eh
Sum of electronic and zero-point Energies -2929.085521 Eh
Sum of electronic and thermal Energies -2929.057829 Eh
Sum of electronic and thermal Enthalpies -2929.056885 Eh
Sum of electronic and thermal Free Energies -2929.150574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0002 2.1643 2.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6151 -210.8436 -214.2748 13.8663 -0.0065 0.0108

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