GENERAL INFO

Title: 000262077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168704
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: -608.068461175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3700 -0.4953 -0.1165 0.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4270 -84.6210 -74.5720 3.7893 2.2750 -9.1229

JOB |

Energies

Energy Value Units
SCF Done: -608.068463161 Eh
Zero-point correction 0.175132 Eh
Thermal correction to Energy 0.187591 Eh
Thermal correction to Enthalpy 0.188535 Eh
Thermal correction to Gibbs Free Energy 0.135495 Eh
Sum of electronic and zero-point Energies -607.893331 Eh
Sum of electronic and thermal Energies -607.880872 Eh
Sum of electronic and thermal Enthalpies -607.879928 Eh
Sum of electronic and thermal Free Energies -607.932969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3655 -0.5046 0.0868 0.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4338 -85.7332 -73.3655 -4.2420 2.2066 8.3111

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