GENERAL INFO

Title: 000266829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O6
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: -1099.99597972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0001 -9.2209 9.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3029 -136.1084 -127.7980 19.4903 0.0014 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1099.99597261 Eh
Zero-point correction 0.242483 Eh
Thermal correction to Energy 0.262645 Eh
Thermal correction to Enthalpy 0.263590 Eh
Thermal correction to Gibbs Free Energy 0.191191 Eh
Sum of electronic and zero-point Energies -1099.753490 Eh
Sum of electronic and thermal Energies -1099.733327 Eh
Sum of electronic and thermal Enthalpies -1099.732383 Eh
Sum of electronic and thermal Free Energies -1099.804781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -9.2209 -0.0077 9.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5482 -127.1818 -135.8631 0.0189 -19.7750 0.0096

Report data Creative Commons License
This HTML file Creative Commons License