GENERAL INFO

Title: 000247486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O
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: -607.927315224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6858 -4.1100 0.0001 4.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7811 -74.6486 -86.1956 2.0628 0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -607.927315173 Eh
Zero-point correction 0.165885 Eh
Thermal correction to Energy 0.175879 Eh
Thermal correction to Enthalpy 0.176823 Eh
Thermal correction to Gibbs Free Energy 0.130615 Eh
Sum of electronic and zero-point Energies -607.761430 Eh
Sum of electronic and thermal Energies -607.751436 Eh
Sum of electronic and thermal Enthalpies -607.750492 Eh
Sum of electronic and thermal Free Energies -607.796700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6822 4.1124 0.0002 4.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5953 -74.7653 -86.1956 1.9444 -0.0006 -0.0002

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