GENERAL INFO

Title: 000063125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 1
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: -547.821255705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4140 0.0646 0.0017 0.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8991 -76.1245 -69.6854 2.3458 -0.0056 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -547.821262073 Eh
Zero-point correction 0.141588 Eh
Thermal correction to Energy 0.151051 Eh
Thermal correction to Enthalpy 0.151995 Eh
Thermal correction to Gibbs Free Energy 0.106676 Eh
Sum of electronic and zero-point Energies -547.679674 Eh
Sum of electronic and thermal Energies -547.670211 Eh
Sum of electronic and thermal Enthalpies -547.669267 Eh
Sum of electronic and thermal Free Energies -547.714586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4157 0.0533 0.0017 0.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6985 -76.2265 -69.6857 1.7799 -0.0055 -0.0022

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