GENERAL INFO

Title: 000236518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O6
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: -1025.19104305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7598 5.3491 -4.0341 8.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8039 -122.6171 -114.6927 -17.8518 6.7255 4.6843

JOB |

Energies

Energy Value Units
SCF Done: -1025.19105232 Eh
Zero-point correction 0.251429 Eh
Thermal correction to Energy 0.272786 Eh
Thermal correction to Enthalpy 0.273730 Eh
Thermal correction to Gibbs Free Energy 0.198836 Eh
Sum of electronic and zero-point Energies -1024.939624 Eh
Sum of electronic and thermal Energies -1024.918266 Eh
Sum of electronic and thermal Enthalpies -1024.917322 Eh
Sum of electronic and thermal Free Energies -1024.992216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0048 5.5873 3.2863 8.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6304 -122.9519 -113.8443 19.3387 5.1965 -3.5595

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