GENERAL INFO

Title: 000235272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O6
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: -1138.08344404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9368 -3.3849 1.0184 6.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9206 -132.4221 -127.3949 3.0625 -5.0722 -4.1358

JOB |

Energies

Energy Value Units
SCF Done: -1138.08348850 Eh
Zero-point correction 0.248500 Eh
Thermal correction to Energy 0.269328 Eh
Thermal correction to Enthalpy 0.270272 Eh
Thermal correction to Gibbs Free Energy 0.196091 Eh
Sum of electronic and zero-point Energies -1137.834988 Eh
Sum of electronic and thermal Energies -1137.814161 Eh
Sum of electronic and thermal Enthalpies -1137.813216 Eh
Sum of electronic and thermal Free Energies -1137.887397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2016 5.6357 -0.5150 6.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1273 -131.8842 -129.1375 4.7707 -0.1288 -5.4656

Report data Creative Commons License
This HTML file Creative Commons License