GENERAL INFO

Title: 000222303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O3
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: -737.417023004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0197 -7.2562 4.7776 8.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2864 -89.7650 -88.3327 9.9013 -19.7495 0.6293

JOB |

Energies

Energy Value Units
SCF Done: -737.417006413 Eh
Zero-point correction 0.177005 Eh
Thermal correction to Energy 0.190881 Eh
Thermal correction to Enthalpy 0.191826 Eh
Thermal correction to Gibbs Free Energy 0.134203 Eh
Sum of electronic and zero-point Energies -737.240002 Eh
Sum of electronic and thermal Energies -737.226125 Eh
Sum of electronic and thermal Enthalpies -737.225181 Eh
Sum of electronic and thermal Free Energies -737.282803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9834 -5.9928 6.3013 8.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1528 -91.6605 -86.5241 3.3849 -21.5539 2.5477

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