GENERAL INFO

Title: 000128651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 6 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: -1175.58449992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1554 0.3258 3.6367 3.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4763 -159.4291 -152.2895 6.3702 18.3032 7.8256

JOB |

Energies

Energy Value Units
SCF Done: -1175.58453031 Eh
Zero-point correction 0.377248 Eh
Thermal correction to Energy 0.402979 Eh
Thermal correction to Enthalpy 0.403923 Eh
Thermal correction to Gibbs Free Energy 0.316685 Eh
Sum of electronic and zero-point Energies -1175.207282 Eh
Sum of electronic and thermal Energies -1175.181551 Eh
Sum of electronic and thermal Enthalpies -1175.180607 Eh
Sum of electronic and thermal Free Energies -1175.267845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4449 -1.2061 -3.4213 3.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9383 -152.5400 -154.6594 -16.9122 -18.0294 10.6703

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