GENERAL INFO

Title: 000006191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -715.620779852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9189 4.9366 0.0001 8.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8590 -72.4700 -81.9654 -0.8060 0.0041 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -715.620802564 Eh
Zero-point correction 0.103275 Eh
Thermal correction to Energy 0.113054 Eh
Thermal correction to Enthalpy 0.113999 Eh
Thermal correction to Gibbs Free Energy 0.067619 Eh
Sum of electronic and zero-point Energies -715.517528 Eh
Sum of electronic and thermal Energies -715.507748 Eh
Sum of electronic and thermal Enthalpies -715.506804 Eh
Sum of electronic and thermal Free Energies -715.553184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4743 5.5072 -0.0006 8.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0281 -71.8129 -81.9660 1.8893 0.0061 -0.0079

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