GENERAL INFO

Title: 000219398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3
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: -700.477240683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9675 1.6420 -1.3357 3.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7972 -84.5455 -83.9991 -3.9351 2.1751 3.2470

JOB |

Energies

Energy Value Units
SCF Done: -700.477242975 Eh
Zero-point correction 0.191953 Eh
Thermal correction to Energy 0.206686 Eh
Thermal correction to Enthalpy 0.207630 Eh
Thermal correction to Gibbs Free Energy 0.149805 Eh
Sum of electronic and zero-point Energies -700.285290 Eh
Sum of electronic and thermal Energies -700.270557 Eh
Sum of electronic and thermal Enthalpies -700.269613 Eh
Sum of electronic and thermal Free Energies -700.327438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8452 2.1196 0.8337 3.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5893 -85.6481 -82.3858 2.6057 0.7473 -2.6257

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