GENERAL INFO

Title: 000064147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 6 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: -1249.75873822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2035 -11.4304 -2.4303 16.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2430 -146.8714 -137.7135 -30.4433 -14.4633 0.2187

JOB |

Energies

Energy Value Units
SCF Done: -1249.75866678 Eh
Zero-point correction 0.373289 Eh
Thermal correction to Energy 0.399366 Eh
Thermal correction to Enthalpy 0.400310 Eh
Thermal correction to Gibbs Free Energy 0.314020 Eh
Sum of electronic and zero-point Energies -1249.385377 Eh
Sum of electronic and thermal Energies -1249.359301 Eh
Sum of electronic and thermal Enthalpies -1249.358357 Eh
Sum of electronic and thermal Free Energies -1249.444647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1648 11.4524 -2.5090 16.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1245 -143.2050 -140.0817 33.5507 -3.0020 6.8708

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