GENERAL INFO

Title: 000263493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O2
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: -832.833061099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8873 -8.7789 0.0061 8.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7143 -104.1216 -109.4721 39.5619 -0.0196 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -832.833064114 Eh
Zero-point correction 0.225796 Eh
Thermal correction to Energy 0.242416 Eh
Thermal correction to Enthalpy 0.243360 Eh
Thermal correction to Gibbs Free Energy 0.179705 Eh
Sum of electronic and zero-point Energies -832.607269 Eh
Sum of electronic and thermal Energies -832.590648 Eh
Sum of electronic and thermal Enthalpies -832.589704 Eh
Sum of electronic and thermal Free Energies -832.653360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7530 -8.7915 0.0014 8.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4746 -106.3831 -109.4720 38.8524 -0.0031 0.0037

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