GENERAL INFO

Title: 000159668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -622.869739359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1551 -4.1758 0.0050 8.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0224 -72.0371 -75.8883 11.4718 -0.0214 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -622.869731001 Eh
Zero-point correction 0.143880 Eh
Thermal correction to Energy 0.153719 Eh
Thermal correction to Enthalpy 0.154663 Eh
Thermal correction to Gibbs Free Energy 0.107727 Eh
Sum of electronic and zero-point Energies -622.725851 Eh
Sum of electronic and thermal Energies -622.716012 Eh
Sum of electronic and thermal Enthalpies -622.715068 Eh
Sum of electronic and thermal Free Energies -622.762004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6311 4.9663 0.0050 8.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9092 -74.1692 -75.8882 10.3809 0.0200 -0.0119

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