GENERAL INFO

Title: 000250353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O6
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1021.50381174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3134 4.5946 -0.7547 9.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9354 -129.3260 -111.3706 15.9938 1.5053 2.2289

JOB |

Energies

Energy Value Units
SCF Done: -1021.50380165 Eh
Zero-point correction 0.186943 Eh
Thermal correction to Energy 0.203923 Eh
Thermal correction to Enthalpy 0.204867 Eh
Thermal correction to Gibbs Free Energy 0.139281 Eh
Sum of electronic and zero-point Energies -1021.316859 Eh
Sum of electronic and thermal Energies -1021.299879 Eh
Sum of electronic and thermal Enthalpies -1021.298935 Eh
Sum of electronic and thermal Free Energies -1021.364521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6992 -3.4074 -1.8737 9.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2103 -131.6568 -112.4835 14.3733 0.6142 -4.3207

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