GENERAL INFO

Title: 000267391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165202
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: -832.899992902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6854 4.4539 0.0432 8.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6405 -101.9509 -109.3851 1.9591 -0.0645 0.0445

JOB |

Energies

Energy Value Units
SCF Done: -832.900004188 Eh
Zero-point correction 0.229186 Eh
Thermal correction to Energy 0.245084 Eh
Thermal correction to Enthalpy 0.246028 Eh
Thermal correction to Gibbs Free Energy 0.184279 Eh
Sum of electronic and zero-point Energies -832.670818 Eh
Sum of electronic and thermal Energies -832.654920 Eh
Sum of electronic and thermal Enthalpies -832.653976 Eh
Sum of electronic and thermal Free Energies -832.715725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6116 -4.5630 0.0005 8.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9657 -102.1158 -109.3847 -1.7916 -0.0049 0.0417

Report data Creative Commons License
This HTML file Creative Commons License