GENERAL INFO

Title: 000288256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O2
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: -722.276747668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1843 0.1180 -3.3779 3.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9604 -93.7666 -99.0255 -8.2067 -4.5732 13.4024

JOB |

Energies

Energy Value Units
SCF Done: -722.276726288 Eh
Zero-point correction 0.194845 Eh
Thermal correction to Energy 0.208917 Eh
Thermal correction to Enthalpy 0.209861 Eh
Thermal correction to Gibbs Free Energy 0.152931 Eh
Sum of electronic and zero-point Energies -722.081881 Eh
Sum of electronic and thermal Energies -722.067810 Eh
Sum of electronic and thermal Enthalpies -722.066865 Eh
Sum of electronic and thermal Free Energies -722.123796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1084 -0.2465 -3.3963 3.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4850 -91.0276 -102.0748 -8.8248 -2.7635 12.4048

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