GENERAL INFO

Title: 000268295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O
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: -494.952245604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5092 -0.3947 -2.1822 2.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5830 -64.2534 -71.0163 -0.4321 -6.8193 1.5865

JOB |

Energies

Energy Value Units
SCF Done: -494.952285117 Eh
Zero-point correction 0.167415 Eh
Thermal correction to Energy 0.177291 Eh
Thermal correction to Enthalpy 0.178235 Eh
Thermal correction to Gibbs Free Energy 0.131956 Eh
Sum of electronic and zero-point Energies -494.784870 Eh
Sum of electronic and thermal Energies -494.774995 Eh
Sum of electronic and thermal Enthalpies -494.774050 Eh
Sum of electronic and thermal Free Energies -494.820329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6402 -0.6436 -2.0865 2.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5311 -63.5362 -68.8847 7.5217 5.9314 -1.5878

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