GENERAL INFO

Title: 000083229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55552
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: -571.492484418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3104 -2.5682 0.1670 3.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3886 -62.1848 -66.9953 -6.7522 -0.3597 7.0019

JOB |

Energies

Energy Value Units
SCF Done: -571.492497424 Eh
Zero-point correction 0.208714 Eh
Thermal correction to Energy 0.222602 Eh
Thermal correction to Enthalpy 0.223546 Eh
Thermal correction to Gibbs Free Energy 0.166965 Eh
Sum of electronic and zero-point Energies -571.283783 Eh
Sum of electronic and thermal Energies -571.269895 Eh
Sum of electronic and thermal Enthalpies -571.268951 Eh
Sum of electronic and thermal Free Energies -571.325532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4054 2.4783 -0.1843 3.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0926 -62.7294 -66.9507 7.0835 0.6390 6.8415

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