GENERAL INFO

Title: 000262986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O2
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: -700.220860583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2998 0.0844 -4.8799 5.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6794 -112.9916 -82.1076 -0.0372 -10.0286 -0.2641

JOB |

Energies

Energy Value Units
SCF Done: -700.220840705 Eh
Zero-point correction 0.172316 Eh
Thermal correction to Energy 0.187550 Eh
Thermal correction to Enthalpy 0.188494 Eh
Thermal correction to Gibbs Free Energy 0.130526 Eh
Sum of electronic and zero-point Energies -700.048525 Eh
Sum of electronic and thermal Energies -700.033291 Eh
Sum of electronic and thermal Enthalpies -700.032347 Eh
Sum of electronic and thermal Free Energies -700.090314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9667 0.0309 5.0895 5.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6874 -112.9931 -84.1908 0.1841 -10.7673 -0.0336

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