GENERAL INFO

Title: 000262015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168757
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: -608.083713198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4718 -2.1252 -2.5127 5.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2758 -88.2787 -77.8225 -2.8807 4.9445 -8.0682

JOB |

Energies

Energy Value Units
SCF Done: -608.083714571 Eh
Zero-point correction 0.175793 Eh
Thermal correction to Energy 0.189164 Eh
Thermal correction to Enthalpy 0.190108 Eh
Thermal correction to Gibbs Free Energy 0.134573 Eh
Sum of electronic and zero-point Energies -607.907922 Eh
Sum of electronic and thermal Energies -607.894551 Eh
Sum of electronic and thermal Enthalpies -607.893607 Eh
Sum of electronic and thermal Free Energies -607.949141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3239 -2.1160 -2.7663 5.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0675 -87.9365 -79.2837 -3.6801 3.9654 -8.9259

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