GENERAL INFO

Title: 000281492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O
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: -496.128119509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6806 1.7030 -3.7939 4.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2240 -65.7438 -67.5305 12.4476 2.7407 0.9017

JOB |

Energies

Energy Value Units
SCF Done: -496.128171570 Eh
Zero-point correction 0.188474 Eh
Thermal correction to Energy 0.200152 Eh
Thermal correction to Enthalpy 0.201096 Eh
Thermal correction to Gibbs Free Energy 0.151875 Eh
Sum of electronic and zero-point Energies -495.939698 Eh
Sum of electronic and thermal Energies -495.928020 Eh
Sum of electronic and thermal Enthalpies -495.927075 Eh
Sum of electronic and thermal Free Energies -495.976297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8624 -1.7626 3.7289 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2596 -68.7372 -67.8638 -13.4762 -3.1477 0.7429

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