GENERAL INFO

Title: 000280213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O2
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: -622.881534414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6040 4.4779 -0.0002 7.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9793 -72.5112 -75.8248 0.8983 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -622.881535467 Eh
Zero-point correction 0.144190 Eh
Thermal correction to Energy 0.154797 Eh
Thermal correction to Enthalpy 0.155741 Eh
Thermal correction to Gibbs Free Energy 0.107215 Eh
Sum of electronic and zero-point Energies -622.737345 Eh
Sum of electronic and thermal Energies -622.726739 Eh
Sum of electronic and thermal Enthalpies -622.725794 Eh
Sum of electronic and thermal Free Energies -622.774320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6760 4.3862 0.0002 7.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0126 -72.4870 -75.8248 -0.9812 -0.0005 -0.0002

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