GENERAL INFO

Title: 000148614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 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: -1561.95394969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6710 4.4678 6.3165 7.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7986 -165.8089 -167.5356 29.8940 23.2754 -1.7081

JOB |

Energies

Energy Value Units
SCF Done: -1561.95393507 Eh
Zero-point correction 0.379494 Eh
Thermal correction to Energy 0.405558 Eh
Thermal correction to Enthalpy 0.406502 Eh
Thermal correction to Gibbs Free Energy 0.318713 Eh
Sum of electronic and zero-point Energies -1561.574441 Eh
Sum of electronic and thermal Energies -1561.548377 Eh
Sum of electronic and thermal Enthalpies -1561.547433 Eh
Sum of electronic and thermal Free Energies -1561.635223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5511 5.2508 5.3451 7.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2658 -155.1197 -168.6371 22.7648 15.0891 0.1470

Report data Creative Commons License
This HTML file Creative Commons License