GENERAL INFO

Title: 000245116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2
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: -570.118162058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4069 1.2676 -0.0380 4.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7289 -56.5344 -75.6212 -7.2778 -0.4329 0.4358

JOB |

Energies

Energy Value Units
SCF Done: -570.118168836 Eh
Zero-point correction 0.172059 Eh
Thermal correction to Energy 0.183599 Eh
Thermal correction to Enthalpy 0.184543 Eh
Thermal correction to Gibbs Free Energy 0.135348 Eh
Sum of electronic and zero-point Energies -569.946110 Eh
Sum of electronic and thermal Energies -569.934570 Eh
Sum of electronic and thermal Enthalpies -569.933626 Eh
Sum of electronic and thermal Free Energies -569.982821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3796 1.3587 0.0467 4.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7458 -56.8994 -75.6343 7.4863 -0.1368 0.0168

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