GENERAL INFO

Title: 000074463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 1
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: -647.163618789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2285 -5.2401 -0.2427 5.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1973 -82.4268 -91.7881 -10.1287 -3.2170 0.2372

JOB |

Energies

Energy Value Units
SCF Done: -647.163615048 Eh
Zero-point correction 0.192847 Eh
Thermal correction to Energy 0.204858 Eh
Thermal correction to Enthalpy 0.205802 Eh
Thermal correction to Gibbs Free Energy 0.153123 Eh
Sum of electronic and zero-point Energies -646.970768 Eh
Sum of electronic and thermal Energies -646.958757 Eh
Sum of electronic and thermal Enthalpies -646.957813 Eh
Sum of electronic and thermal Free Energies -647.010492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1411 5.2619 0.1921 5.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8929 -82.8079 -91.7837 10.2173 3.1310 0.1283

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