GENERAL INFO

Title: 000149727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 1 N 4 O 2 S 1
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: -2076.59898786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2122 -1.1902 1.1446 2.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.8426 -172.0967 -171.3869 -9.7037 -9.3077 -2.4406

JOB |

Energies

Energy Value Units
SCF Done: -2076.59896008 Eh
Zero-point correction 0.384954 Eh
Thermal correction to Energy 0.413749 Eh
Thermal correction to Enthalpy 0.414693 Eh
Thermal correction to Gibbs Free Energy 0.322734 Eh
Sum of electronic and zero-point Energies -2076.214006 Eh
Sum of electronic and thermal Energies -2076.185211 Eh
Sum of electronic and thermal Enthalpies -2076.184267 Eh
Sum of electronic and thermal Free Energies -2076.276226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2314 1.6041 0.2621 2.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0845 -169.0053 -173.0123 0.4576 9.1723 0.8254

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