GENERAL INFO

Title: 000222251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O2
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: -679.419722861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1060 -1.0281 -0.0002 3.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9135 -81.5882 -81.4677 8.6750 -0.0008 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -679.419739405 Eh
Zero-point correction 0.182210 Eh
Thermal correction to Energy 0.195495 Eh
Thermal correction to Enthalpy 0.196439 Eh
Thermal correction to Gibbs Free Energy 0.142350 Eh
Sum of electronic and zero-point Energies -679.237529 Eh
Sum of electronic and thermal Energies -679.224245 Eh
Sum of electronic and thermal Enthalpies -679.223301 Eh
Sum of electronic and thermal Free Energies -679.277389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1524 0.8757 0.0002 3.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7105 -82.3731 -81.4675 -7.8792 0.0010 0.0005

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