GENERAL INFO

Title: 000064917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 3 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: -1692.37483227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9896 -7.9336 0.4962 9.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0652 -197.1246 -187.7685 -5.8059 4.1440 -14.2579

JOB |

Energies

Energy Value Units
SCF Done: -1692.37476845 Eh
Zero-point correction 0.400794 Eh
Thermal correction to Energy 0.429088 Eh
Thermal correction to Enthalpy 0.430032 Eh
Thermal correction to Gibbs Free Energy 0.337355 Eh
Sum of electronic and zero-point Energies -1691.973974 Eh
Sum of electronic and thermal Energies -1691.945681 Eh
Sum of electronic and thermal Enthalpies -1691.944737 Eh
Sum of electronic and thermal Free Energies -1692.037413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4233 8.2743 0.2795 9.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8651 -193.8674 -188.4548 -9.4050 -2.0963 13.7061

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