GENERAL INFO

Title: 000124928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 4 O 5
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: -1179.61274443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3769 -1.2841 -0.1320 2.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4997 -131.0746 -142.1806 7.2557 10.9378 11.2188

JOB |

Energies

Energy Value Units
SCF Done: -1179.61272189 Eh
Zero-point correction 0.391326 Eh
Thermal correction to Energy 0.417762 Eh
Thermal correction to Enthalpy 0.418706 Eh
Thermal correction to Gibbs Free Energy 0.333774 Eh
Sum of electronic and zero-point Energies -1179.221396 Eh
Sum of electronic and thermal Energies -1179.194960 Eh
Sum of electronic and thermal Enthalpies -1179.194016 Eh
Sum of electronic and thermal Free Energies -1179.278948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4152 1.1047 0.5156 2.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7392 -139.4787 -132.9479 -2.4579 -12.3820 12.4761

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