GENERAL INFO

Title: 000247840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150968
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: -722.270443999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9692 0.8875 -0.0928 3.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2233 -88.9231 -98.2961 15.0038 -0.9500 -0.5194

JOB |

Energies

Energy Value Units
SCF Done: -722.270447793 Eh
Zero-point correction 0.195216 Eh
Thermal correction to Energy 0.208938 Eh
Thermal correction to Enthalpy 0.209882 Eh
Thermal correction to Gibbs Free Energy 0.152790 Eh
Sum of electronic and zero-point Energies -722.075232 Eh
Sum of electronic and thermal Energies -722.061510 Eh
Sum of electronic and thermal Enthalpies -722.060566 Eh
Sum of electronic and thermal Free Energies -722.117658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9636 -0.9105 0.0151 3.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3804 -89.0838 -98.3236 -14.8498 0.0979 0.0198

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