GENERAL INFO

Title: 000266018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O6
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: -965.177077571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 -2.0171 0.5304 2.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5161 -115.9053 -110.5534 -3.8759 1.0878 -8.0626

JOB |

Energies

Energy Value Units
SCF Done: -965.177037665 Eh
Zero-point correction 0.234375 Eh
Thermal correction to Energy 0.251406 Eh
Thermal correction to Enthalpy 0.252350 Eh
Thermal correction to Gibbs Free Energy 0.188861 Eh
Sum of electronic and zero-point Energies -964.942663 Eh
Sum of electronic and thermal Energies -964.925632 Eh
Sum of electronic and thermal Enthalpies -964.924687 Eh
Sum of electronic and thermal Free Energies -964.988176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4895 -1.4540 1.4007 2.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6813 -121.4781 -105.0961 -2.4457 2.8320 -2.1021

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