GENERAL INFO

Title: 000268851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N2S
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: -2200.36142198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4360 -0.3766 -0.4819 1.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3393 -178.1406 -167.3465 1.1187 0.4758 -6.4599

JOB |

Energies

Energy Value Units
SCF Done: -2200.36137822 Eh
Zero-point correction 0.351019 Eh
Thermal correction to Energy 0.374299 Eh
Thermal correction to Enthalpy 0.375243 Eh
Thermal correction to Gibbs Free Energy 0.292716 Eh
Sum of electronic and zero-point Energies -2200.010359 Eh
Sum of electronic and thermal Energies -2199.987079 Eh
Sum of electronic and thermal Enthalpies -2199.986135 Eh
Sum of electronic and thermal Free Energies -2200.068662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4663 -0.5017 -0.1885 1.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4574 -181.2297 -164.3750 0.9592 -0.2106 0.0336

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