GENERAL INFO

Title: 000069122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 O 6
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: -812.928761715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7113 3.9246 0.9116 4.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6680 -93.3157 -87.0154 -4.7182 7.9524 4.6348

JOB |

Energies

Energy Value Units
SCF Done: -812.928753727 Eh
Zero-point correction 0.126490 Eh
Thermal correction to Energy 0.139558 Eh
Thermal correction to Enthalpy 0.140502 Eh
Thermal correction to Gibbs Free Energy 0.085358 Eh
Sum of electronic and zero-point Energies -812.802264 Eh
Sum of electronic and thermal Energies -812.789196 Eh
Sum of electronic and thermal Enthalpies -812.788252 Eh
Sum of electronic and thermal Free Energies -812.843395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6529 -3.8571 1.2924 4.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4533 -94.1498 -86.6279 -5.4804 -7.4180 -3.8738

Report data Creative Commons License
This HTML file Creative Commons License