GENERAL INFO

Title: 000150300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 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: -795.823140686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2219 -2.0125 0.0097 3.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5076 -93.4526 -107.8016 -5.9750 0.0377 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -795.823167804 Eh
Zero-point correction 0.230300 Eh
Thermal correction to Energy 0.244904 Eh
Thermal correction to Enthalpy 0.245848 Eh
Thermal correction to Gibbs Free Energy 0.187471 Eh
Sum of electronic and zero-point Energies -795.592868 Eh
Sum of electronic and thermal Energies -795.578264 Eh
Sum of electronic and thermal Enthalpies -795.577320 Eh
Sum of electronic and thermal Free Energies -795.635697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1659 -2.0993 0.0098 3.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3893 -93.7396 -107.8022 -5.7575 0.0389 -0.0163

Report data Creative Commons License
This HTML file Creative Commons License