GENERAL INFO

Title: 000245283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O2
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: -794.855833291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0264 -1.4894 -0.6618 3.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8384 -97.6223 -112.4562 -5.9171 -7.7195 5.8303

JOB |

Energies

Energy Value Units
SCF Done: -794.855820555 Eh
Zero-point correction 0.222897 Eh
Thermal correction to Energy 0.238582 Eh
Thermal correction to Enthalpy 0.239526 Eh
Thermal correction to Gibbs Free Energy 0.179810 Eh
Sum of electronic and zero-point Energies -794.632923 Eh
Sum of electronic and thermal Energies -794.617239 Eh
Sum of electronic and thermal Enthalpies -794.616295 Eh
Sum of electronic and thermal Free Energies -794.676011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9864 -1.2479 -1.1589 3.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1659 -105.5587 -104.8214 -6.2360 -6.0213 9.7992

Report data Creative Commons License
This HTML file Creative Commons License