GENERAL INFO

Title: 000242167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N6O2S
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: -1725.48044608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4612 -7.8740 3.3748 8.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1968 -267.5514 -188.0974 -20.8396 -5.7033 -52.2991

JOB |

Energies

Energy Value Units
SCF Done: -1725.48039834 Eh
Zero-point correction 0.381556 Eh
Thermal correction to Energy 0.411471 Eh
Thermal correction to Enthalpy 0.412415 Eh
Thermal correction to Gibbs Free Energy 0.313974 Eh
Sum of electronic and zero-point Energies -1725.098842 Eh
Sum of electronic and thermal Energies -1725.068927 Eh
Sum of electronic and thermal Enthalpies -1725.067983 Eh
Sum of electronic and thermal Free Energies -1725.166425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3112 4.2904 4.6043 8.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7509 -217.9819 -173.3231 3.6436 31.6174 5.3082

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