GENERAL INFO

Title: 000280892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176250
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: -570.089132426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 -3.5445 -0.0067 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9942 -67.2700 -72.3549 11.6431 0.0185 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -570.089136537 Eh
Zero-point correction 0.171753 Eh
Thermal correction to Energy 0.182787 Eh
Thermal correction to Enthalpy 0.183731 Eh
Thermal correction to Gibbs Free Energy 0.134397 Eh
Sum of electronic and zero-point Energies -569.917384 Eh
Sum of electronic and thermal Energies -569.906350 Eh
Sum of electronic and thermal Enthalpies -569.905406 Eh
Sum of electronic and thermal Free Energies -569.954740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5740 -3.5350 0.0004 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5989 -67.8668 -72.3550 11.5302 -0.0011 0.0004

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