GENERAL INFO

Title: 000295923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O6
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: -1026.45484574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6195 -4.0626 1.4464 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6641 -110.6155 -120.5299 -3.6673 5.1177 -0.7489

JOB |

Energies

Energy Value Units
SCF Done: -1026.45479073 Eh
Zero-point correction 0.278861 Eh
Thermal correction to Energy 0.298637 Eh
Thermal correction to Enthalpy 0.299582 Eh
Thermal correction to Gibbs Free Energy 0.229396 Eh
Sum of electronic and zero-point Energies -1026.175930 Eh
Sum of electronic and thermal Energies -1026.156153 Eh
Sum of electronic and thermal Enthalpies -1026.155209 Eh
Sum of electronic and thermal Free Energies -1026.225395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3482 3.9838 -1.7289 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9350 -111.5637 -119.9702 5.2487 -5.1261 -1.4945

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