GENERAL INFO

Title: 000104384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -717.071852922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 -0.2884 1.0298 1.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8482 -80.8257 -73.2906 1.2652 -7.0581 -1.0347

JOB |

Energies

Energy Value Units
SCF Done: -717.071862377 Eh
Zero-point correction 0.128645 Eh
Thermal correction to Energy 0.140783 Eh
Thermal correction to Enthalpy 0.141727 Eh
Thermal correction to Gibbs Free Energy 0.088227 Eh
Sum of electronic and zero-point Energies -716.943218 Eh
Sum of electronic and thermal Energies -716.931080 Eh
Sum of electronic and thermal Enthalpies -716.930136 Eh
Sum of electronic and thermal Free Energies -716.983635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1439 -0.0169 -1.0604 1.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9289 -80.9288 -75.3667 -0.0336 -7.4321 0.0522

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