GENERAL INFO

Title: 000278733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7N3O5
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: -1038.55933844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6409 -0.9400 0.1045 8.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0732 -134.9583 -119.7218 -7.9307 2.1738 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1038.55935653 Eh
Zero-point correction 0.185942 Eh
Thermal correction to Energy 0.202315 Eh
Thermal correction to Enthalpy 0.203260 Eh
Thermal correction to Gibbs Free Energy 0.141053 Eh
Sum of electronic and zero-point Energies -1038.373415 Eh
Sum of electronic and thermal Energies -1038.357041 Eh
Sum of electronic and thermal Enthalpies -1038.356097 Eh
Sum of electronic and thermal Free Energies -1038.418304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6666 -0.6536 -0.1426 8.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9187 -135.4434 -119.6987 7.2573 2.2196 0.0887

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