GENERAL INFO

Title: 000287430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O6
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: -1061.93579487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8975 2.8955 -0.1044 4.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3966 -121.4805 -123.8606 1.2763 7.8782 2.3568

JOB |

Energies

Energy Value Units
SCF Done: -1061.93585622 Eh
Zero-point correction 0.238553 Eh
Thermal correction to Energy 0.256850 Eh
Thermal correction to Enthalpy 0.257795 Eh
Thermal correction to Gibbs Free Energy 0.189837 Eh
Sum of electronic and zero-point Energies -1061.697303 Eh
Sum of electronic and thermal Energies -1061.679006 Eh
Sum of electronic and thermal Enthalpies -1061.678062 Eh
Sum of electronic and thermal Free Energies -1061.746020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9679 -2.6659 -0.8554 4.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5074 -123.6523 -122.5053 1.8942 -8.0008 2.2922

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