GENERAL INFO

Title: 000250885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N4O3
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: -680.781849556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8247 2.6389 1.2209 4.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7311 -72.1861 -82.3973 -2.9673 -7.1908 -2.3326

JOB |

Energies

Energy Value Units
SCF Done: -680.781861800 Eh
Zero-point correction 0.219229 Eh
Thermal correction to Energy 0.233807 Eh
Thermal correction to Enthalpy 0.234752 Eh
Thermal correction to Gibbs Free Energy 0.178991 Eh
Sum of electronic and zero-point Energies -680.562632 Eh
Sum of electronic and thermal Energies -680.548054 Eh
Sum of electronic and thermal Enthalpies -680.547110 Eh
Sum of electronic and thermal Free Energies -680.602870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6348 1.5793 0.8521 4.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7240 -77.5588 -77.6553 -1.9276 -5.8322 -6.7637

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