GENERAL INFO

Title: 000276231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172607
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: -1038.58243563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0153 -2.8781 -0.0083 3.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1994 -117.6836 -118.6446 -7.9369 0.0075 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1038.58243579 Eh
Zero-point correction 0.186641 Eh
Thermal correction to Energy 0.202633 Eh
Thermal correction to Enthalpy 0.203578 Eh
Thermal correction to Gibbs Free Energy 0.141967 Eh
Sum of electronic and zero-point Energies -1038.395795 Eh
Sum of electronic and thermal Energies -1038.379802 Eh
Sum of electronic and thermal Enthalpies -1038.378858 Eh
Sum of electronic and thermal Free Energies -1038.440469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0118 -2.8806 0.0083 3.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1921 -117.6631 -118.6446 8.0128 0.0079 0.0083

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