GENERAL INFO

Title: 000253909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O2
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: -608.145600507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1937 -4.7666 -0.9966 5.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0070 -81.4974 -76.1283 1.9231 -0.5884 -5.3002

JOB |

Energies

Energy Value Units
SCF Done: -608.145604365 Eh
Zero-point correction 0.178326 Eh
Thermal correction to Energy 0.190866 Eh
Thermal correction to Enthalpy 0.191810 Eh
Thermal correction to Gibbs Free Energy 0.137615 Eh
Sum of electronic and zero-point Energies -607.967279 Eh
Sum of electronic and thermal Energies -607.954738 Eh
Sum of electronic and thermal Enthalpies -607.953794 Eh
Sum of electronic and thermal Free Energies -608.007989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1661 -4.7655 1.0861 5.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0408 -81.3315 -76.4092 -1.2189 -0.6740 5.4344

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