GENERAL INFO

Title: 000272347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O
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: -647.123018674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -1.6075 -3.0646 3.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5766 -93.9241 -93.9275 -4.7435 9.7480 12.3965

JOB |

Energies

Energy Value Units
SCF Done: -647.122986165 Eh
Zero-point correction 0.190254 Eh
Thermal correction to Energy 0.203006 Eh
Thermal correction to Enthalpy 0.203950 Eh
Thermal correction to Gibbs Free Energy 0.150619 Eh
Sum of electronic and zero-point Energies -646.932732 Eh
Sum of electronic and thermal Energies -646.919980 Eh
Sum of electronic and thermal Enthalpies -646.919036 Eh
Sum of electronic and thermal Free Energies -646.972367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0861 -1.7472 -2.9862 3.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7404 -93.0636 -95.0453 -2.5224 8.5185 13.3877

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