GENERAL INFO

Title: 000248722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16Cl2N2S2
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: -2672.02817792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3951 -6.6970 0.0038 8.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2316 -188.1509 -189.6629 -21.5056 -13.0436 1.3600

JOB |

Energies

Energy Value Units
SCF Done: -2672.02821435 Eh
Zero-point correction 0.316981 Eh
Thermal correction to Energy 0.342404 Eh
Thermal correction to Enthalpy 0.343349 Eh
Thermal correction to Gibbs Free Energy 0.254476 Eh
Sum of electronic and zero-point Energies -2671.711233 Eh
Sum of electronic and thermal Energies -2671.685810 Eh
Sum of electronic and thermal Enthalpies -2671.684866 Eh
Sum of electronic and thermal Free Energies -2671.773738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3308 -7.2327 -0.8662 8.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6094 -196.4059 -189.1275 20.8541 -11.3796 -0.0441

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