GENERAL INFO

Title: 000221604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O6
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: -962.652015048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6288 -2.3457 -0.9230 7.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4547 -113.3421 -97.3246 -38.2615 -1.5557 5.3248

JOB |

Energies

Energy Value Units
SCF Done: -962.652021029 Eh
Zero-point correction 0.186547 Eh
Thermal correction to Energy 0.203062 Eh
Thermal correction to Enthalpy 0.204006 Eh
Thermal correction to Gibbs Free Energy 0.139888 Eh
Sum of electronic and zero-point Energies -962.465474 Eh
Sum of electronic and thermal Energies -962.448959 Eh
Sum of electronic and thermal Enthalpies -962.448015 Eh
Sum of electronic and thermal Free Energies -962.512133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6166 2.3605 0.9701 7.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4415 -113.5942 -97.0695 37.3684 2.9461 4.0856

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