GENERAL INFO

Title: 000192517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1175.86442539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4671 1.9683 2.2756 3.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9073 -156.3754 -142.7201 6.0329 -10.6894 -19.9388

JOB |

Energies

Energy Value Units
SCF Done: -1175.86449120 Eh
Zero-point correction 0.394608 Eh
Thermal correction to Energy 0.419314 Eh
Thermal correction to Enthalpy 0.420258 Eh
Thermal correction to Gibbs Free Energy 0.338071 Eh
Sum of electronic and zero-point Energies -1175.469883 Eh
Sum of electronic and thermal Energies -1175.445177 Eh
Sum of electronic and thermal Enthalpies -1175.444233 Eh
Sum of electronic and thermal Free Energies -1175.526420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9102 2.5132 -2.0155 3.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5751 -158.4744 -138.2529 -12.6380 -7.4723 18.5652

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