GENERAL INFO

Title: 000295802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186768
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: -494.926170282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3909 0.9204 0.4602 2.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2942 -76.3830 -65.1790 -8.2494 -1.3318 -3.6994

JOB |

Energies

Energy Value Units
SCF Done: -494.926169517 Eh
Zero-point correction 0.166886 Eh
Thermal correction to Energy 0.177729 Eh
Thermal correction to Enthalpy 0.178673 Eh
Thermal correction to Gibbs Free Energy 0.129543 Eh
Sum of electronic and zero-point Energies -494.759284 Eh
Sum of electronic and thermal Energies -494.748440 Eh
Sum of electronic and thermal Enthalpies -494.747496 Eh
Sum of electronic and thermal Free Energies -494.796627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2636 -1.2845 0.0506 2.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9858 -78.6979 -64.1860 -4.7834 -0.7745 -0.9288

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