GENERAL INFO

Title: 000259667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160052
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: -722.269166997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7649 1.1770 -0.7277 1.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3060 -85.4894 -93.7866 12.2417 -5.2306 -3.4438

JOB |

Energies

Energy Value Units
SCF Done: -722.269173700 Eh
Zero-point correction 0.195854 Eh
Thermal correction to Energy 0.209240 Eh
Thermal correction to Enthalpy 0.210184 Eh
Thermal correction to Gibbs Free Energy 0.154605 Eh
Sum of electronic and zero-point Energies -722.073319 Eh
Sum of electronic and thermal Energies -722.059934 Eh
Sum of electronic and thermal Enthalpies -722.058990 Eh
Sum of electronic and thermal Free Energies -722.114569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7600 1.3721 0.1999 1.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5849 -84.4961 -94.8810 -13.4445 1.0892 -0.8475

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