GENERAL INFO

Title: 000007686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 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: -793.073899145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9170 2.6779 0.0002 6.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8445 -88.6410 -85.1605 -2.8354 -0.0059 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -793.073899102 Eh
Zero-point correction 0.139969 Eh
Thermal correction to Energy 0.152842 Eh
Thermal correction to Enthalpy 0.153786 Eh
Thermal correction to Gibbs Free Energy 0.098958 Eh
Sum of electronic and zero-point Energies -792.933930 Eh
Sum of electronic and thermal Energies -792.921057 Eh
Sum of electronic and thermal Enthalpies -792.920113 Eh
Sum of electronic and thermal Free Energies -792.974941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9135 2.6856 0.0005 6.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4358 -88.6294 -85.1605 2.6952 -0.0050 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License