GENERAL INFO

Title: 000282344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClFN6O3S2
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: -2683.37938170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3030 -6.8900 -3.5391 10.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6216 -209.7745 -221.7757 26.8182 17.5320 -1.1834

JOB |

Energies

Energy Value Units
SCF Done: -2683.37931375 Eh
Zero-point correction 0.403614 Eh
Thermal correction to Energy 0.437005 Eh
Thermal correction to Enthalpy 0.437949 Eh
Thermal correction to Gibbs Free Energy 0.333266 Eh
Sum of electronic and zero-point Energies -2682.975699 Eh
Sum of electronic and thermal Energies -2682.942309 Eh
Sum of electronic and thermal Enthalpies -2682.941365 Eh
Sum of electronic and thermal Free Energies -2683.046047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4553 -7.4690 1.3964 10.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.9164 -213.1742 -216.9896 27.3849 -4.1734 -4.5247

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