GENERAL INFO

Title: 000242963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O6
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: -1154.13969814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0450 -0.9421 -0.1644 8.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3576 -140.0371 -132.6004 -16.4727 -1.7261 -0.7417

JOB |

Energies

Energy Value Units
SCF Done: -1154.13969814 Eh
Zero-point correction 0.238671 Eh
Thermal correction to Energy 0.258608 Eh
Thermal correction to Enthalpy 0.259552 Eh
Thermal correction to Gibbs Free Energy 0.187442 Eh
Sum of electronic and zero-point Energies -1153.901027 Eh
Sum of electronic and thermal Energies -1153.881090 Eh
Sum of electronic and thermal Enthalpies -1153.880146 Eh
Sum of electronic and thermal Free Energies -1153.952256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0592 0.8258 0.0076 8.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8591 -140.7177 -132.5279 -16.1968 -0.2405 0.1266

Report data Creative Commons License
This HTML file Creative Commons License