GENERAL INFO

Title: 000251921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O6
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: -946.662577952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4194 7.6853 0.6142 11.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7608 -93.5287 -102.4662 -6.3230 -2.9967 -3.7021

JOB |

Energies

Energy Value Units
SCF Done: -946.662593354 Eh
Zero-point correction 0.198328 Eh
Thermal correction to Energy 0.215820 Eh
Thermal correction to Enthalpy 0.216764 Eh
Thermal correction to Gibbs Free Energy 0.153316 Eh
Sum of electronic and zero-point Energies -946.464266 Eh
Sum of electronic and thermal Energies -946.446774 Eh
Sum of electronic and thermal Enthalpies -946.445830 Eh
Sum of electronic and thermal Free Energies -946.509277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8069 8.2892 -0.8189 11.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4839 -95.4778 -102.6188 8.9277 -2.8636 3.7519

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