GENERAL INFO

Title: 000259137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N8O3
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: -1208.79707836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6793 -0.9123 -0.1317 8.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7683 -156.0109 -149.2960 14.4105 22.2348 -2.4627

JOB |

Energies

Energy Value Units
SCF Done: -1208.79711712 Eh
Zero-point correction 0.375364 Eh
Thermal correction to Energy 0.402291 Eh
Thermal correction to Enthalpy 0.403235 Eh
Thermal correction to Gibbs Free Energy 0.315137 Eh
Sum of electronic and zero-point Energies -1208.421753 Eh
Sum of electronic and thermal Energies -1208.394826 Eh
Sum of electronic and thermal Enthalpies -1208.393882 Eh
Sum of electronic and thermal Free Energies -1208.481980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7015 0.6807 -0.1211 8.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4824 -155.4185 -149.2824 -23.1639 -11.6445 1.1577

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