GENERAL INFO

Title: 000240529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O3
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: -622.024160721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4367 -8.0862 0.0034 10.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1689 -62.1775 -69.8162 -6.9811 0.0090 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -622.024156629 Eh
Zero-point correction 0.136653 Eh
Thermal correction to Energy 0.148268 Eh
Thermal correction to Enthalpy 0.149212 Eh
Thermal correction to Gibbs Free Energy 0.098624 Eh
Sum of electronic and zero-point Energies -621.887503 Eh
Sum of electronic and thermal Energies -621.875889 Eh
Sum of electronic and thermal Enthalpies -621.874945 Eh
Sum of electronic and thermal Free Energies -621.925533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3922 8.1214 0.0067 10.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3693 -63.4199 -69.8161 -8.3221 -0.0103 0.0250

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