GENERAL INFO

Title: 000276411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O6
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: -944.320282095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0354 3.8481 -0.6967 4.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1350 -119.4981 -93.0539 6.5917 4.0136 3.6881

JOB |

Energies

Energy Value Units
SCF Done: -944.320276401 Eh
Zero-point correction 0.154843 Eh
Thermal correction to Energy 0.169983 Eh
Thermal correction to Enthalpy 0.170927 Eh
Thermal correction to Gibbs Free Energy 0.110341 Eh
Sum of electronic and zero-point Energies -944.165433 Eh
Sum of electronic and thermal Energies -944.150294 Eh
Sum of electronic and thermal Enthalpies -944.149349 Eh
Sum of electronic and thermal Free Energies -944.209935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0756 -3.8154 -0.7000 4.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0911 -120.0245 -93.0395 6.5093 -3.9244 -3.7226

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