GENERAL INFO

Title: 000282367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O
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: -493.729831661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5538 -2.0533 0.9572 8.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4652 -60.3926 -65.3440 0.7596 -1.1749 -0.1672

JOB |

Energies

Energy Value Units
SCF Done: -493.729829449 Eh
Zero-point correction 0.145353 Eh
Thermal correction to Energy 0.155544 Eh
Thermal correction to Enthalpy 0.156488 Eh
Thermal correction to Gibbs Free Energy 0.109257 Eh
Sum of electronic and zero-point Energies -493.584476 Eh
Sum of electronic and thermal Energies -493.574285 Eh
Sum of electronic and thermal Enthalpies -493.573341 Eh
Sum of electronic and thermal Free Energies -493.620573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3093 2.9738 -0.6390 8.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5938 -61.0063 -65.2596 -3.4360 0.6745 0.2633

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