GENERAL INFO

Title: 000228007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2
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: -570.017528042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0406 0.6344 0.0101 7.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1150 -63.1077 -72.8338 9.0318 -0.0826 -0.1252

JOB |

Energies

Energy Value Units
SCF Done: -570.017537781 Eh
Zero-point correction 0.171317 Eh
Thermal correction to Energy 0.182997 Eh
Thermal correction to Enthalpy 0.183941 Eh
Thermal correction to Gibbs Free Energy 0.133821 Eh
Sum of electronic and zero-point Energies -569.846221 Eh
Sum of electronic and thermal Energies -569.834541 Eh
Sum of electronic and thermal Enthalpies -569.833596 Eh
Sum of electronic and thermal Free Energies -569.883717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0290 0.7527 -0.0119 7.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0562 -63.4018 -72.8336 -9.1337 -0.0926 0.1391

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