GENERAL INFO

Title: 000236271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O3
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: -906.754621014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8618 -6.7232 0.0024 8.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8714 -97.5700 -113.2024 -3.6831 0.0004 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -906.754628100 Eh
Zero-point correction 0.209947 Eh
Thermal correction to Energy 0.225233 Eh
Thermal correction to Enthalpy 0.226177 Eh
Thermal correction to Gibbs Free Energy 0.165356 Eh
Sum of electronic and zero-point Energies -906.544681 Eh
Sum of electronic and thermal Energies -906.529395 Eh
Sum of electronic and thermal Enthalpies -906.528451 Eh
Sum of electronic and thermal Free Energies -906.589272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8386 -6.7434 0.0007 8.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0858 -97.6461 -113.2025 3.4017 -0.0024 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License