GENERAL INFO

Title: 000230473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140780
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: -494.930539514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0868 -0.0078 0.0040 5.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4960 -62.3939 -64.7338 7.1409 -0.1450 -0.1914

JOB |

Energies

Energy Value Units
SCF Done: -494.930540112 Eh
Zero-point correction 0.171302 Eh
Thermal correction to Energy 0.180188 Eh
Thermal correction to Enthalpy 0.181133 Eh
Thermal correction to Gibbs Free Energy 0.137319 Eh
Sum of electronic and zero-point Energies -494.759239 Eh
Sum of electronic and thermal Energies -494.750352 Eh
Sum of electronic and thermal Enthalpies -494.749407 Eh
Sum of electronic and thermal Free Energies -494.793221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0867 0.0161 0.0392 5.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1406 -62.4146 -64.7355 -7.1287 -0.0097 -0.2362

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