GENERAL INFO

Title: 000262075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168701
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: -568.817142965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5891 0.2149 0.0390 0.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1070 -77.8053 -69.5087 -0.1339 -0.5157 -9.8994

JOB |

Energies

Energy Value Units
SCF Done: -568.817139943 Eh
Zero-point correction 0.147232 Eh
Thermal correction to Energy 0.158272 Eh
Thermal correction to Enthalpy 0.159216 Eh
Thermal correction to Gibbs Free Energy 0.109805 Eh
Sum of electronic and zero-point Energies -568.669908 Eh
Sum of electronic and thermal Energies -568.658868 Eh
Sum of electronic and thermal Enthalpies -568.657924 Eh
Sum of electronic and thermal Free Energies -568.707335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5874 -0.2217 0.0240 0.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0217 -79.3819 -67.9221 -0.4189 0.6472 9.0677

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