GENERAL INFO

Title: 000280065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O3
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: -721.396099444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0159 3.4728 0.0004 6.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8775 -104.5620 -85.6173 -3.0893 0.0081 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -721.396102287 Eh
Zero-point correction 0.188081 Eh
Thermal correction to Energy 0.201756 Eh
Thermal correction to Enthalpy 0.202700 Eh
Thermal correction to Gibbs Free Energy 0.147648 Eh
Sum of electronic and zero-point Energies -721.208021 Eh
Sum of electronic and thermal Energies -721.194346 Eh
Sum of electronic and thermal Enthalpies -721.193402 Eh
Sum of electronic and thermal Free Energies -721.248455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9790 -3.5254 -0.0004 6.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8613 -104.6311 -85.6173 3.3550 -0.0065 -0.0016

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