GENERAL INFO

Title: 000006882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 N 4 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: -823.764390179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7724 -3.3217 0.0017 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9842 -92.0629 -79.9364 1.6786 0.0072 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -823.764379781 Eh
Zero-point correction 0.090896 Eh
Thermal correction to Energy 0.102757 Eh
Thermal correction to Enthalpy 0.103701 Eh
Thermal correction to Gibbs Free Energy 0.051574 Eh
Sum of electronic and zero-point Energies -823.673483 Eh
Sum of electronic and thermal Energies -823.661623 Eh
Sum of electronic and thermal Enthalpies -823.660679 Eh
Sum of electronic and thermal Free Energies -823.712805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8882 -3.2926 0.0017 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1171 -91.5998 -79.9366 1.0014 0.0072 -0.0014

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