GENERAL INFO

Title: 000273214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O3
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: -660.086499514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1179 2.1087 -0.9446 3.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1908 -93.3420 -89.3590 -5.0489 -2.7109 18.5191

JOB |

Energies

Energy Value Units
SCF Done: -660.086498925 Eh
Zero-point correction 0.141442 Eh
Thermal correction to Energy 0.152581 Eh
Thermal correction to Enthalpy 0.153525 Eh
Thermal correction to Gibbs Free Energy 0.103677 Eh
Sum of electronic and zero-point Energies -659.945057 Eh
Sum of electronic and thermal Energies -659.933918 Eh
Sum of electronic and thermal Enthalpies -659.932974 Eh
Sum of electronic and thermal Free Energies -659.982822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8435 0.5339 0.0093 3.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8963 -99.5896 -73.9851 23.4736 -0.0114 -0.0077

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