GENERAL INFO

Title: 000299520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O2
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: -568.768994477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5052 0.8372 -0.0006 6.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8308 -69.4358 -70.5544 -0.0750 0.0019 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -568.768992834 Eh
Zero-point correction 0.147477 Eh
Thermal correction to Energy 0.158110 Eh
Thermal correction to Enthalpy 0.159054 Eh
Thermal correction to Gibbs Free Energy 0.111752 Eh
Sum of electronic and zero-point Energies -568.621516 Eh
Sum of electronic and thermal Energies -568.610883 Eh
Sum of electronic and thermal Enthalpies -568.609939 Eh
Sum of electronic and thermal Free Energies -568.657241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5099 0.7998 0.0006 6.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4709 -69.4866 -70.5543 -0.1417 0.0017 -0.0006

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