GENERAL INFO

Title: 000231433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O
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: -645.957885367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9762 -0.9051 -0.0479 1.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5643 -81.2544 -90.5627 5.5441 -0.6472 -0.1248

JOB |

Energies

Energy Value Units
SCF Done: -645.957894258 Eh
Zero-point correction 0.171863 Eh
Thermal correction to Energy 0.182567 Eh
Thermal correction to Enthalpy 0.183511 Eh
Thermal correction to Gibbs Free Energy 0.135719 Eh
Sum of electronic and zero-point Energies -645.786031 Eh
Sum of electronic and thermal Energies -645.775328 Eh
Sum of electronic and thermal Enthalpies -645.774384 Eh
Sum of electronic and thermal Free Energies -645.822175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9588 0.9245 0.0120 1.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1718 -81.4563 -90.5774 -5.1235 -0.0441 0.0091

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