GENERAL INFO

Title: 000266726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O4
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: -773.101490785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8668 4.5613 -3.6596 8.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2552 -86.5254 -88.1651 -5.3272 -1.3321 -0.4182

JOB |

Energies

Energy Value Units
SCF Done: -773.101467939 Eh
Zero-point correction 0.147250 Eh
Thermal correction to Energy 0.161281 Eh
Thermal correction to Enthalpy 0.162225 Eh
Thermal correction to Gibbs Free Energy 0.104666 Eh
Sum of electronic and zero-point Energies -772.954218 Eh
Sum of electronic and thermal Energies -772.940187 Eh
Sum of electronic and thermal Enthalpies -772.939243 Eh
Sum of electronic and thermal Free Energies -772.996802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1125 -5.4115 -3.6322 8.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6791 -85.3920 -88.8451 -4.9710 2.1421 0.3139

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