GENERAL INFO

Title: 000027814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 3 O 3
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: -619.436153685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2414 -6.0780 -0.0005 6.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6383 -65.1782 -66.6054 2.4800 -0.0014 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -619.436151701 Eh
Zero-point correction 0.090219 Eh
Thermal correction to Energy 0.098993 Eh
Thermal correction to Enthalpy 0.099938 Eh
Thermal correction to Gibbs Free Energy 0.055558 Eh
Sum of electronic and zero-point Energies -619.345932 Eh
Sum of electronic and thermal Energies -619.337158 Eh
Sum of electronic and thermal Enthalpies -619.336214 Eh
Sum of electronic and thermal Free Energies -619.380594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9112 6.1898 0.0005 6.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6836 -64.8168 -66.6052 -1.8854 0.0014 -0.0003

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