GENERAL INFO

Title: 000242959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148112
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: -1025.15936737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6802 -0.3977 -6.3249 6.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3974 -109.3412 -121.8935 -1.2833 0.1358 0.2685

JOB |

Energies

Energy Value Units
SCF Done: -1025.15931877 Eh
Zero-point correction 0.252163 Eh
Thermal correction to Energy 0.272902 Eh
Thermal correction to Enthalpy 0.273847 Eh
Thermal correction to Gibbs Free Energy 0.201971 Eh
Sum of electronic and zero-point Energies -1024.907156 Eh
Sum of electronic and thermal Energies -1024.886416 Eh
Sum of electronic and thermal Enthalpies -1024.885472 Eh
Sum of electronic and thermal Free Energies -1024.957348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1045 1.4023 -5.9787 6.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4127 -110.4066 -121.4110 -1.2624 0.5711 3.8686

Report data Creative Commons License
This HTML file Creative Commons License