GENERAL INFO

Title: 000230916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9N3O2
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: -928.576159881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3402 -5.8797 -0.0056 5.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8098 -139.4750 -112.0019 -6.4582 -0.0171 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -928.576164557 Eh
Zero-point correction 0.212713 Eh
Thermal correction to Energy 0.227304 Eh
Thermal correction to Enthalpy 0.228248 Eh
Thermal correction to Gibbs Free Energy 0.170412 Eh
Sum of electronic and zero-point Energies -928.363452 Eh
Sum of electronic and thermal Energies -928.348861 Eh
Sum of electronic and thermal Enthalpies -928.347917 Eh
Sum of electronic and thermal Free Energies -928.405752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4198 -5.8746 -0.0014 5.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9975 -139.5731 -112.0019 7.1529 -0.0052 -0.0246

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