GENERAL INFO

Title: 000275523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173705
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: -721.346615055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7793 -3.4472 0.0009 7.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2935 -95.2853 -85.8376 -24.0199 0.0021 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -721.346602061 Eh
Zero-point correction 0.185553 Eh
Thermal correction to Energy 0.200697 Eh
Thermal correction to Enthalpy 0.201641 Eh
Thermal correction to Gibbs Free Energy 0.141586 Eh
Sum of electronic and zero-point Energies -721.161049 Eh
Sum of electronic and thermal Energies -721.145905 Eh
Sum of electronic and thermal Enthalpies -721.144961 Eh
Sum of electronic and thermal Free Energies -721.205016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5856 3.8037 0.0009 7.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1680 -97.9917 -85.8373 -24.5076 -0.0021 -0.0028

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