GENERAL INFO

Title: 000242395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146072
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: -494.902001992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4266 4.4917 0.0477 4.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8458 -70.7230 -57.3062 8.3760 0.0834 -0.1718

JOB |

Energies

Energy Value Units
SCF Done: -494.902002477 Eh
Zero-point correction 0.167517 Eh
Thermal correction to Energy 0.177525 Eh
Thermal correction to Enthalpy 0.178470 Eh
Thermal correction to Gibbs Free Energy 0.132193 Eh
Sum of electronic and zero-point Energies -494.734485 Eh
Sum of electronic and thermal Energies -494.724477 Eh
Sum of electronic and thermal Enthalpies -494.723533 Eh
Sum of electronic and thermal Free Energies -494.769810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4307 4.4883 0.1450 4.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3062 -71.2090 -57.3208 7.5317 0.2359 -0.4840

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