GENERAL INFO

Title: 000281128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176093
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: -1026.40021169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0908 -1.0879 -1.4801 3.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0812 -103.9751 -121.7000 11.8106 -4.6662 2.3870

JOB |

Energies

Energy Value Units
SCF Done: -1026.40019554 Eh
Zero-point correction 0.275525 Eh
Thermal correction to Energy 0.297006 Eh
Thermal correction to Enthalpy 0.297950 Eh
Thermal correction to Gibbs Free Energy 0.221856 Eh
Sum of electronic and zero-point Energies -1026.124670 Eh
Sum of electronic and thermal Energies -1026.103190 Eh
Sum of electronic and thermal Enthalpies -1026.102245 Eh
Sum of electronic and thermal Free Energies -1026.178339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0639 -1.2131 -1.4376 3.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7381 -104.1867 -121.8825 11.3031 -5.0848 1.7961

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