GENERAL INFO

Title: 000258954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O2
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: -586.103337268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5460 -1.4061 3.3620 3.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6136 -72.8665 -65.3694 -2.5062 5.8871 0.3499

JOB |

Energies

Energy Value Units
SCF Done: -586.103350704 Eh
Zero-point correction 0.160788 Eh
Thermal correction to Energy 0.172032 Eh
Thermal correction to Enthalpy 0.172976 Eh
Thermal correction to Gibbs Free Energy 0.122175 Eh
Sum of electronic and zero-point Energies -585.942563 Eh
Sum of electronic and thermal Energies -585.931319 Eh
Sum of electronic and thermal Enthalpies -585.930375 Eh
Sum of electronic and thermal Free Energies -585.981176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2642 3.5211 1.0533 3.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5125 -64.5009 -72.9185 5.2930 0.4914 -1.2199

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