GENERAL INFO

Title: 000089779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 7
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: -943.263270017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5612 -0.5913 -0.2766 7.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0887 -125.7284 -94.5198 0.1003 -0.9261 0.4120

JOB |

Energies

Energy Value Units
SCF Done: -943.263263788 Eh
Zero-point correction 0.145633 Eh
Thermal correction to Energy 0.160950 Eh
Thermal correction to Enthalpy 0.161894 Eh
Thermal correction to Gibbs Free Energy 0.101399 Eh
Sum of electronic and zero-point Energies -943.117631 Eh
Sum of electronic and thermal Energies -943.102314 Eh
Sum of electronic and thermal Enthalpies -943.101370 Eh
Sum of electronic and thermal Free Energies -943.161865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5632 0.6285 -0.0107 7.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8962 -125.6897 -94.4688 -0.3116 1.4716 0.9771

Report data Creative Commons License
This HTML file Creative Commons License