GENERAL INFO

Title: 000286368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178495
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: -722.247509445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6907 -0.7774 0.0668 5.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3495 -74.7598 -97.2851 -7.9665 0.3034 -0.9920

JOB |

Energies

Energy Value Units
SCF Done: -722.247528799 Eh
Zero-point correction 0.197287 Eh
Thermal correction to Energy 0.209655 Eh
Thermal correction to Enthalpy 0.210599 Eh
Thermal correction to Gibbs Free Energy 0.158736 Eh
Sum of electronic and zero-point Energies -722.050242 Eh
Sum of electronic and thermal Energies -722.037874 Eh
Sum of electronic and thermal Enthalpies -722.036929 Eh
Sum of electronic and thermal Free Energies -722.088793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7094 0.6209 -0.1018 5.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0576 -74.4884 -97.1446 7.2548 -0.5989 -2.0504

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