GENERAL INFO

Title: 000279630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175260
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: -622.979206184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3514 -1.9666 -0.0019 6.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2914 -70.9774 -78.6536 14.4540 -0.0216 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -622.979206043 Eh
Zero-point correction 0.145696 Eh
Thermal correction to Energy 0.156338 Eh
Thermal correction to Enthalpy 0.157282 Eh
Thermal correction to Gibbs Free Energy 0.108928 Eh
Sum of electronic and zero-point Energies -622.833510 Eh
Sum of electronic and thermal Energies -622.822868 Eh
Sum of electronic and thermal Enthalpies -622.821924 Eh
Sum of electronic and thermal Free Energies -622.870278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3439 1.9907 0.0034 6.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0803 -71.0273 -78.6536 -14.2907 0.0119 -0.0038

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