GENERAL INFO

Title: 000231884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6N4O9
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: -1393.00965375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 2.8605 0.0196 2.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4762 -161.0347 -156.6047 0.0396 0.7035 -0.0383

JOB |

Energies

Energy Value Units
SCF Done: -1393.00967143 Eh
Zero-point correction 0.190879 Eh
Thermal correction to Energy 0.212866 Eh
Thermal correction to Enthalpy 0.213811 Eh
Thermal correction to Gibbs Free Energy 0.136893 Eh
Sum of electronic and zero-point Energies -1392.818793 Eh
Sum of electronic and thermal Energies -1392.796805 Eh
Sum of electronic and thermal Enthalpies -1392.795861 Eh
Sum of electronic and thermal Free Energies -1392.872779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0011 -2.8604 2.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3781 -156.7024 -161.2074 2.0288 0.0062 -0.0086

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