GENERAL INFO

Title: 000106665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 4
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: -776.727821995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7922 2.8585 -0.5244 8.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1834 -93.9281 -87.1778 14.4979 4.8265 -1.5164

JOB |

Energies

Energy Value Units
SCF Done: -776.727834734 Eh
Zero-point correction 0.217834 Eh
Thermal correction to Energy 0.233317 Eh
Thermal correction to Enthalpy 0.234261 Eh
Thermal correction to Gibbs Free Energy 0.171180 Eh
Sum of electronic and zero-point Energies -776.510001 Eh
Sum of electronic and thermal Energies -776.494518 Eh
Sum of electronic and thermal Enthalpies -776.493574 Eh
Sum of electronic and thermal Free Energies -776.556655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9383 1.7504 1.7551 8.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3855 -91.0767 -87.6028 -14.6306 -2.4661 -1.6642

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