GENERAL INFO

Title: 000286070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178780
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: -494.910163306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2248 -0.0435 -3.6477 4.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9488 -61.8034 -58.0629 -0.4425 -8.3251 -1.2789

JOB |

Energies

Energy Value Units
SCF Done: -494.910155003 Eh
Zero-point correction 0.168554 Eh
Thermal correction to Energy 0.179107 Eh
Thermal correction to Enthalpy 0.180051 Eh
Thermal correction to Gibbs Free Energy 0.131280 Eh
Sum of electronic and zero-point Energies -494.741601 Eh
Sum of electronic and thermal Energies -494.731048 Eh
Sum of electronic and thermal Enthalpies -494.730104 Eh
Sum of electronic and thermal Free Energies -494.778875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1374 -0.1369 3.6976 4.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0944 -61.8181 -58.7003 0.2933 -8.2968 -0.0899

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