GENERAL INFO

Title: 000279249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O
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: -549.047970810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0489 1.0976 -1.1415 2.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4452 -62.9562 -71.4221 -6.4670 2.6885 4.2599

JOB |

Energies

Energy Value Units
SCF Done: -549.047940482 Eh
Zero-point correction 0.165460 Eh
Thermal correction to Energy 0.175440 Eh
Thermal correction to Enthalpy 0.176384 Eh
Thermal correction to Gibbs Free Energy 0.130050 Eh
Sum of electronic and zero-point Energies -548.882480 Eh
Sum of electronic and thermal Energies -548.872500 Eh
Sum of electronic and thermal Enthalpies -548.871556 Eh
Sum of electronic and thermal Free Energies -548.917890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0094 -1.1629 1.1471 2.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7582 -63.5323 -71.4861 6.9444 -2.5273 4.3930

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