GENERAL INFO

Title: 000219997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128472
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: -1062.07748245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0493 -3.1052 -0.4081 3.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7045 -117.1281 -119.8771 13.5632 1.1794 -0.3780

JOB |

Energies

Energy Value Units
SCF Done: -1062.07749574 Eh
Zero-point correction 0.239268 Eh
Thermal correction to Energy 0.258530 Eh
Thermal correction to Enthalpy 0.259474 Eh
Thermal correction to Gibbs Free Energy 0.189358 Eh
Sum of electronic and zero-point Energies -1061.838227 Eh
Sum of electronic and thermal Energies -1061.818966 Eh
Sum of electronic and thermal Enthalpies -1061.818022 Eh
Sum of electronic and thermal Free Energies -1061.888138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 3.1308 -0.0860 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2395 -118.3438 -119.7519 13.9584 0.0989 0.7723

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