GENERAL INFO

Title: 000250018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O
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: -642.332973047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5791 -0.9297 0.2773 4.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5846 -80.4668 -83.4943 -10.4196 0.4093 -0.6894

JOB |

Energies

Energy Value Units
SCF Done: -642.332982761 Eh
Zero-point correction 0.184088 Eh
Thermal correction to Energy 0.194835 Eh
Thermal correction to Enthalpy 0.195780 Eh
Thermal correction to Gibbs Free Energy 0.147701 Eh
Sum of electronic and zero-point Energies -642.148895 Eh
Sum of electronic and thermal Energies -642.138147 Eh
Sum of electronic and thermal Enthalpies -642.137203 Eh
Sum of electronic and thermal Free Energies -642.185282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5795 0.9453 -0.2130 4.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5517 -80.4317 -83.6058 10.3212 0.6196 -0.4295

Report data Creative Commons License
This HTML file Creative Commons License