GENERAL INFO

Title: 000043870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 3
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: -571.409645915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0407 -4.6830 1.9643 5.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4965 -68.7543 -66.3931 -3.8072 -3.7406 -5.4339

JOB |

Energies

Energy Value Units
SCF Done: -571.409653648 Eh
Zero-point correction 0.207563 Eh
Thermal correction to Energy 0.221230 Eh
Thermal correction to Enthalpy 0.222174 Eh
Thermal correction to Gibbs Free Energy 0.165553 Eh
Sum of electronic and zero-point Energies -571.202091 Eh
Sum of electronic and thermal Energies -571.188424 Eh
Sum of electronic and thermal Enthalpies -571.187480 Eh
Sum of electronic and thermal Free Energies -571.244100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4858 2.7585 3.9084 5.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9710 -72.2910 -63.1995 -2.3579 2.4498 1.2331

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