GENERAL INFO

Title: 000257563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O2
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: -831.536761114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4020 -2.1679 0.0101 4.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6690 -101.8875 -98.4339 -5.9825 0.0349 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -831.536760880 Eh
Zero-point correction 0.204118 Eh
Thermal correction to Energy 0.218364 Eh
Thermal correction to Enthalpy 0.219308 Eh
Thermal correction to Gibbs Free Energy 0.160925 Eh
Sum of electronic and zero-point Energies -831.332643 Eh
Sum of electronic and thermal Energies -831.318397 Eh
Sum of electronic and thermal Enthalpies -831.317453 Eh
Sum of electronic and thermal Free Energies -831.375836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4196 2.1317 -0.0006 4.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0684 -101.7600 -98.4340 -5.5698 0.0000 0.0122

Report data Creative Commons License
This HTML file Creative Commons License