GENERAL INFO

Title: 000219471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N5O2
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: -654.880031632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4678 8.7887 0.0001 8.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8648 -75.4434 -72.4490 4.5801 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -654.880047690 Eh
Zero-point correction 0.117807 Eh
Thermal correction to Energy 0.128318 Eh
Thermal correction to Enthalpy 0.129262 Eh
Thermal correction to Gibbs Free Energy 0.080486 Eh
Sum of electronic and zero-point Energies -654.762240 Eh
Sum of electronic and thermal Energies -654.751730 Eh
Sum of electronic and thermal Enthalpies -654.750786 Eh
Sum of electronic and thermal Free Energies -654.799561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5136 -6.0795 0.0001 8.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9329 -86.2110 -72.4491 7.6921 -0.0003 0.0009

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