GENERAL INFO

Title: 000293813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185541
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: -647.164374719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8906 -5.7441 -0.9340 6.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7338 -84.9476 -91.5573 -9.8626 -0.8485 -2.2672

JOB |

Energies

Energy Value Units
SCF Done: -647.164372717 Eh
Zero-point correction 0.192815 Eh
Thermal correction to Energy 0.204809 Eh
Thermal correction to Enthalpy 0.205753 Eh
Thermal correction to Gibbs Free Energy 0.153053 Eh
Sum of electronic and zero-point Energies -646.971558 Eh
Sum of electronic and thermal Energies -646.959564 Eh
Sum of electronic and thermal Enthalpies -646.958620 Eh
Sum of electronic and thermal Free Energies -647.011320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9303 5.7146 0.9902 6.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8362 -84.8525 -91.6180 9.9122 1.1228 -2.1558

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