GENERAL INFO

Title: 000093061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -895.831809952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1930 2.5306 -0.3749 2.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3278 -104.7974 -125.7804 3.9785 2.9990 1.3938

JOB |

Energies

Energy Value Units
SCF Done: -895.831804693 Eh
Zero-point correction 0.324530 Eh
Thermal correction to Energy 0.346581 Eh
Thermal correction to Enthalpy 0.347525 Eh
Thermal correction to Gibbs Free Energy 0.269149 Eh
Sum of electronic and zero-point Energies -895.507275 Eh
Sum of electronic and thermal Energies -895.485224 Eh
Sum of electronic and thermal Enthalpies -895.484280 Eh
Sum of electronic and thermal Free Energies -895.562655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0414 2.5194 -0.4846 2.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8128 -104.8658 -125.8934 1.5473 2.7452 0.2446

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