GENERAL INFO

Title: 000293243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O6
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: -1023.91146997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5082 -1.2945 1.1737 2.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0542 -121.5100 -121.8133 -18.2891 -2.4065 -0.1949

JOB |

Energies

Energy Value Units
SCF Done: -1023.91144070 Eh
Zero-point correction 0.228062 Eh
Thermal correction to Energy 0.247907 Eh
Thermal correction to Enthalpy 0.248851 Eh
Thermal correction to Gibbs Free Energy 0.177876 Eh
Sum of electronic and zero-point Energies -1023.683378 Eh
Sum of electronic and thermal Energies -1023.663534 Eh
Sum of electronic and thermal Enthalpies -1023.662590 Eh
Sum of electronic and thermal Free Energies -1023.733564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3689 1.5012 -1.0954 2.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6380 -118.6463 -122.0886 18.1597 3.9277 -0.3302

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