GENERAL INFO

Title: 000011348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7292
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: -715.623952995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4806 0.0172 0.0001 6.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8631 -67.1372 -81.9771 -6.6497 -0.0038 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -715.623961511 Eh
Zero-point correction 0.103305 Eh
Thermal correction to Energy 0.113042 Eh
Thermal correction to Enthalpy 0.113986 Eh
Thermal correction to Gibbs Free Energy 0.067590 Eh
Sum of electronic and zero-point Energies -715.520657 Eh
Sum of electronic and thermal Energies -715.510919 Eh
Sum of electronic and thermal Enthalpies -715.509975 Eh
Sum of electronic and thermal Free Energies -715.556371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4787 -0.1568 0.0007 6.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1641 -67.4935 -81.9771 -6.7579 -0.0091 0.0233

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