GENERAL INFO

Title: 000040687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -1691.21042104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5717 -5.7263 3.0474 9.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5329 -195.7466 -173.4559 41.2426 -1.4133 11.7560

JOB |

Energies

Energy Value Units
SCF Done: -1691.21042088 Eh
Zero-point correction 0.376799 Eh
Thermal correction to Energy 0.404984 Eh
Thermal correction to Enthalpy 0.405928 Eh
Thermal correction to Gibbs Free Energy 0.314200 Eh
Sum of electronic and zero-point Energies -1690.833622 Eh
Sum of electronic and thermal Energies -1690.805437 Eh
Sum of electronic and thermal Enthalpies -1690.804493 Eh
Sum of electronic and thermal Free Energies -1690.896220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5421 3.9629 -3.5597 9.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2990 -176.5976 -176.2933 -32.5632 6.8917 11.8093

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