GENERAL INFO

Title: 000262483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O3
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: -661.267091608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8854 4.3746 -1.5976 7.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9146 -85.0969 -75.9574 7.6367 -2.9779 1.9831

JOB |

Energies

Energy Value Units
SCF Done: -661.267073009 Eh
Zero-point correction 0.166896 Eh
Thermal correction to Energy 0.178330 Eh
Thermal correction to Enthalpy 0.179275 Eh
Thermal correction to Gibbs Free Energy 0.129478 Eh
Sum of electronic and zero-point Energies -661.100177 Eh
Sum of electronic and thermal Energies -661.088743 Eh
Sum of electronic and thermal Enthalpies -661.087798 Eh
Sum of electronic and thermal Free Energies -661.137595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0072 -4.3073 1.2992 7.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6711 -85.8324 -75.9072 -6.8685 2.3260 1.8175

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