GENERAL INFO

Title: 000232587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139020
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: -1038.55134443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1341 -7.2461 -0.0004 9.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7579 -129.5256 -123.9810 -13.4872 -0.0015 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1038.55134422 Eh
Zero-point correction 0.185629 Eh
Thermal correction to Energy 0.201882 Eh
Thermal correction to Enthalpy 0.202827 Eh
Thermal correction to Gibbs Free Energy 0.140716 Eh
Sum of electronic and zero-point Energies -1038.365715 Eh
Sum of electronic and thermal Energies -1038.349462 Eh
Sum of electronic and thermal Enthalpies -1038.348518 Eh
Sum of electronic and thermal Free Energies -1038.410628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1025 -7.2727 -0.0004 9.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0351 -129.1021 -123.9810 -14.1627 -0.0020 -0.0018

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