GENERAL INFO

Title: 000220664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O6
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: -985.880782935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1617 -0.5920 -0.2156 6.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0677 -136.3088 -107.5235 0.9200 0.3205 -6.0725

JOB |

Energies

Energy Value Units
SCF Done: -985.880803243 Eh
Zero-point correction 0.224053 Eh
Thermal correction to Energy 0.242748 Eh
Thermal correction to Enthalpy 0.243692 Eh
Thermal correction to Gibbs Free Energy 0.175523 Eh
Sum of electronic and zero-point Energies -985.656750 Eh
Sum of electronic and thermal Energies -985.638055 Eh
Sum of electronic and thermal Enthalpies -985.637111 Eh
Sum of electronic and thermal Free Energies -985.705280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1654 0.5882 0.0038 6.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2350 -137.5334 -106.3017 0.8133 0.0294 -0.0115

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