GENERAL INFO

Title: 000080150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 5 O 8
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: -1182.84529888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6042 -0.8015 -4.3969 4.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5498 -138.1777 -118.0314 -2.7522 -6.8249 -0.3352

JOB |

Energies

Energy Value Units
SCF Done: -1182.84529486 Eh
Zero-point correction 0.173909 Eh
Thermal correction to Energy 0.193249 Eh
Thermal correction to Enthalpy 0.194193 Eh
Thermal correction to Gibbs Free Energy 0.124427 Eh
Sum of electronic and zero-point Energies -1182.671386 Eh
Sum of electronic and thermal Energies -1182.652046 Eh
Sum of electronic and thermal Enthalpies -1182.651102 Eh
Sum of electronic and thermal Free Energies -1182.720868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2823 1.1299 4.3572 4.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3935 -138.2098 -119.3339 3.3795 8.2475 0.8091

Report data Creative Commons License
This HTML file Creative Commons License