GENERAL INFO

Title: 000233802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2
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: -571.329142792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4744 -0.8142 0.7327 3.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3510 -78.5372 -71.8001 -7.8019 5.6535 5.0015

JOB |

Energies

Energy Value Units
SCF Done: -571.329124063 Eh
Zero-point correction 0.196802 Eh
Thermal correction to Energy 0.208188 Eh
Thermal correction to Enthalpy 0.209132 Eh
Thermal correction to Gibbs Free Energy 0.158550 Eh
Sum of electronic and zero-point Energies -571.132322 Eh
Sum of electronic and thermal Energies -571.120936 Eh
Sum of electronic and thermal Enthalpies -571.119992 Eh
Sum of electronic and thermal Free Energies -571.170574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4643 -1.0509 -0.4061 3.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9013 -80.6537 -69.6367 8.8775 3.1969 -2.3017

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