GENERAL INFO

Title: 000251139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O2
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: -680.649857546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9655 2.8093 0.9697 3.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0290 -72.8458 -81.2148 1.6598 -1.0433 4.9958

JOB |

Energies

Energy Value Units
SCF Done: -680.649869327 Eh
Zero-point correction 0.208672 Eh
Thermal correction to Energy 0.221179 Eh
Thermal correction to Enthalpy 0.222123 Eh
Thermal correction to Gibbs Free Energy 0.169137 Eh
Sum of electronic and zero-point Energies -680.441197 Eh
Sum of electronic and thermal Energies -680.428691 Eh
Sum of electronic and thermal Enthalpies -680.427746 Eh
Sum of electronic and thermal Free Energies -680.480732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9673 -2.8560 -0.8192 3.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1747 -72.4177 -81.6384 -1.9200 1.2862 4.7273

Report data Creative Commons License
This HTML file Creative Commons License