GENERAL INFO

Title: 000239975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152830
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: -722.319092985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2864 -0.4428 -0.0332 0.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2118 -87.9870 -95.0989 -7.2693 -0.3972 0.3790

JOB |

Energies

Energy Value Units
SCF Done: -722.319090586 Eh
Zero-point correction 0.194868 Eh
Thermal correction to Energy 0.208409 Eh
Thermal correction to Enthalpy 0.209353 Eh
Thermal correction to Gibbs Free Energy 0.153510 Eh
Sum of electronic and zero-point Energies -722.124223 Eh
Sum of electronic and thermal Energies -722.110682 Eh
Sum of electronic and thermal Enthalpies -722.109737 Eh
Sum of electronic and thermal Free Energies -722.165580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2854 -0.4446 0.0036 0.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1147 -87.9807 -95.1185 7.2014 -0.0358 0.0311

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