GENERAL INFO

Title: 000290210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180878
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: -568.899590530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2775 -0.1867 0.0006 0.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2151 -84.1068 -70.1012 6.9468 0.0016 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -568.899590640 Eh
Zero-point correction 0.150029 Eh
Thermal correction to Energy 0.159947 Eh
Thermal correction to Enthalpy 0.160891 Eh
Thermal correction to Gibbs Free Energy 0.114458 Eh
Sum of electronic and zero-point Energies -568.749562 Eh
Sum of electronic and thermal Energies -568.739644 Eh
Sum of electronic and thermal Enthalpies -568.738699 Eh
Sum of electronic and thermal Free Energies -568.785133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2773 -0.1870 0.0005 0.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2269 -84.1042 -70.1012 6.9030 0.0002 0.0004

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