GENERAL INFO

Title: 000193961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 6 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: -1213.87292160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4577 2.6401 7.9765 13.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9860 -135.4660 -154.4293 8.5255 23.1246 -13.0374

JOB |

Energies

Energy Value Units
SCF Done: -1213.87293024 Eh
Zero-point correction 0.397058 Eh
Thermal correction to Energy 0.423898 Eh
Thermal correction to Enthalpy 0.424842 Eh
Thermal correction to Gibbs Free Energy 0.337098 Eh
Sum of electronic and zero-point Energies -1213.475872 Eh
Sum of electronic and thermal Energies -1213.449032 Eh
Sum of electronic and thermal Enthalpies -1213.448088 Eh
Sum of electronic and thermal Free Energies -1213.535833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5962 2.4922 -6.2652 13.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2642 -135.8872 -144.6088 -8.6803 16.8479 10.8938

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