GENERAL INFO

Title: 000024860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 3
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: -698.026744960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3088 3.5805 0.0014 8.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5931 -72.3853 -81.1859 -5.5517 0.0048 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -698.026753574 Eh
Zero-point correction 0.148586 Eh
Thermal correction to Energy 0.160031 Eh
Thermal correction to Enthalpy 0.160975 Eh
Thermal correction to Gibbs Free Energy 0.110727 Eh
Sum of electronic and zero-point Energies -697.878167 Eh
Sum of electronic and thermal Energies -697.866723 Eh
Sum of electronic and thermal Enthalpies -697.865779 Eh
Sum of electronic and thermal Free Energies -697.916026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4040 -3.3793 0.0014 8.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4871 -73.2027 -81.1861 -5.6124 -0.0048 -0.0022

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