GENERAL INFO

Title: 000149469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84117
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: -1175.85212724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6732 -4.3011 -4.3759 9.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3793 -137.9150 -149.5145 18.7664 -16.4019 -2.1141

JOB |

Energies

Energy Value Units
SCF Done: -1175.85212434 Eh
Zero-point correction 0.392612 Eh
Thermal correction to Energy 0.418228 Eh
Thermal correction to Enthalpy 0.419172 Eh
Thermal correction to Gibbs Free Energy 0.333556 Eh
Sum of electronic and zero-point Energies -1175.459513 Eh
Sum of electronic and thermal Energies -1175.433896 Eh
Sum of electronic and thermal Enthalpies -1175.432952 Eh
Sum of electronic and thermal Free Energies -1175.518569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4596 -4.8185 -4.2030 9.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4388 -133.3030 -148.6277 17.5237 -16.2953 -3.8544

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