GENERAL INFO

Title: 000063549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1574.79876612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4365 -2.3368 1.8689 3.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1745 -163.4218 -150.5307 9.9213 8.0702 -8.0727

JOB |

Energies

Energy Value Units
SCF Done: -1574.79874092 Eh
Zero-point correction 0.319522 Eh
Thermal correction to Energy 0.342767 Eh
Thermal correction to Enthalpy 0.343711 Eh
Thermal correction to Gibbs Free Energy 0.263774 Eh
Sum of electronic and zero-point Energies -1574.479218 Eh
Sum of electronic and thermal Energies -1574.455974 Eh
Sum of electronic and thermal Enthalpies -1574.455030 Eh
Sum of electronic and thermal Free Energies -1574.534967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7759 -1.6926 -2.0788 3.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9383 -162.3046 -149.3830 -11.7172 6.7776 5.6648

Report data Creative Commons License
This HTML file Creative Commons License