GENERAL INFO

Title: 000263936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167314
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: -1062.19373649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1677 -1.0010 0.4908 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7693 -126.3838 -120.4643 7.0182 -0.9035 0.8836

JOB |

Energies

Energy Value Units
SCF Done: -1062.19374446 Eh
Zero-point correction 0.241107 Eh
Thermal correction to Energy 0.260204 Eh
Thermal correction to Enthalpy 0.261148 Eh
Thermal correction to Gibbs Free Energy 0.189604 Eh
Sum of electronic and zero-point Energies -1061.952638 Eh
Sum of electronic and thermal Energies -1061.933540 Eh
Sum of electronic and thermal Enthalpies -1061.932596 Eh
Sum of electronic and thermal Free Energies -1062.004141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2003 0.9455 -0.5202 1.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5422 -125.8101 -120.4960 -7.7548 1.2071 0.9802

Report data Creative Commons License
This HTML file Creative Commons License