GENERAL INFO

Title: 000191756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 5
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: -734.221939474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3981 -0.3714 0.0204 4.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4643 -91.6403 -99.7133 -1.0228 0.0682 -0.7477

JOB |

Energies

Energy Value Units
SCF Done: -734.221944788 Eh
Zero-point correction 0.169212 Eh
Thermal correction to Energy 0.181652 Eh
Thermal correction to Enthalpy 0.182596 Eh
Thermal correction to Gibbs Free Energy 0.129295 Eh
Sum of electronic and zero-point Energies -734.052733 Eh
Sum of electronic and thermal Energies -734.040293 Eh
Sum of electronic and thermal Enthalpies -734.039349 Eh
Sum of electronic and thermal Free Energies -734.092650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3973 0.3830 0.0009 4.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9286 -91.5878 -99.7819 -1.1576 0.0014 -0.0326

Report data Creative Commons License
This HTML file Creative Commons License