GENERAL INFO

Title: 000154190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 2
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: -624.130529095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4432 -1.7706 0.0004 3.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0860 -72.7416 -78.0025 11.4767 0.0042 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -624.130537187 Eh
Zero-point correction 0.164615 Eh
Thermal correction to Energy 0.176165 Eh
Thermal correction to Enthalpy 0.177109 Eh
Thermal correction to Gibbs Free Energy 0.126150 Eh
Sum of electronic and zero-point Energies -623.965922 Eh
Sum of electronic and thermal Energies -623.954372 Eh
Sum of electronic and thermal Enthalpies -623.953428 Eh
Sum of electronic and thermal Free Energies -624.004387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4176 1.8054 0.0004 3.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0187 -73.0717 -78.0027 11.4761 -0.0032 0.0012

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