GENERAL INFO

Title: 000259120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N7O
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: -919.906432133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8641 1.1795 -3.1314 9.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1602 -108.8663 -117.6621 -16.1829 17.9906 8.4176

JOB |

Energies

Energy Value Units
SCF Done: -919.906433555 Eh
Zero-point correction 0.206096 Eh
Thermal correction to Energy 0.221243 Eh
Thermal correction to Enthalpy 0.222187 Eh
Thermal correction to Gibbs Free Energy 0.161107 Eh
Sum of electronic and zero-point Energies -919.700338 Eh
Sum of electronic and thermal Energies -919.685191 Eh
Sum of electronic and thermal Enthalpies -919.684246 Eh
Sum of electronic and thermal Free Energies -919.745326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7871 -1.3475 3.2766 9.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1189 -109.3194 -118.8327 16.4285 -18.5527 8.9218

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