GENERAL INFO

Title: 000267493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O4
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: -926.556436073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8325 5.4323 0.0254 10.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6755 -104.5874 -111.5089 -5.1482 -0.0239 0.0277

JOB |

Energies

Energy Value Units
SCF Done: -926.556435189 Eh
Zero-point correction 0.195972 Eh
Thermal correction to Energy 0.212068 Eh
Thermal correction to Enthalpy 0.213012 Eh
Thermal correction to Gibbs Free Energy 0.149642 Eh
Sum of electronic and zero-point Energies -926.360463 Eh
Sum of electronic and thermal Energies -926.344368 Eh
Sum of electronic and thermal Enthalpies -926.343423 Eh
Sum of electronic and thermal Free Energies -926.406794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8572 -5.3919 0.0008 10.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1059 -104.6507 -111.5090 -5.3674 -0.0014 0.0012

Report data Creative Commons License
This HTML file Creative Commons License