GENERAL INFO

Title: 000259613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O3
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: -648.835155341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1076 1.4915 2.7939 3.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0765 -71.9539 -83.2485 -4.8050 6.3065 2.0314

JOB |

Energies

Energy Value Units
SCF Done: -648.835170597 Eh
Zero-point correction 0.242251 Eh
Thermal correction to Energy 0.258069 Eh
Thermal correction to Enthalpy 0.259013 Eh
Thermal correction to Gibbs Free Energy 0.198121 Eh
Sum of electronic and zero-point Energies -648.592919 Eh
Sum of electronic and thermal Energies -648.577102 Eh
Sum of electronic and thermal Enthalpies -648.576158 Eh
Sum of electronic and thermal Free Energies -648.637050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1037 -1.7200 2.6610 3.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1707 -70.3778 -82.6709 -0.5966 -6.0630 0.7796

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