GENERAL INFO

Title: 000269798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4
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: -681.368395347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7562 7.5941 0.6757 7.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8078 -87.7285 -95.9002 -1.1496 -0.9058 3.0435

JOB |

Energies

Energy Value Units
SCF Done: -681.368369912 Eh
Zero-point correction 0.199560 Eh
Thermal correction to Energy 0.211601 Eh
Thermal correction to Enthalpy 0.212545 Eh
Thermal correction to Gibbs Free Energy 0.162211 Eh
Sum of electronic and zero-point Energies -681.168809 Eh
Sum of electronic and thermal Energies -681.156769 Eh
Sum of electronic and thermal Enthalpies -681.155825 Eh
Sum of electronic and thermal Free Energies -681.206159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7526 7.5493 1.0685 7.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9217 -90.1225 -95.4406 -0.7227 -1.7581 3.4567

Report data Creative Commons License
This HTML file Creative Commons License