GENERAL INFO

Title: 000267092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N4O3
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: -1067.45841787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0085 -0.4787 -0.1166 6.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0308 -141.4648 -135.7617 2.6354 -0.1031 0.3852

JOB |

Energies

Energy Value Units
SCF Done: -1067.45843846 Eh
Zero-point correction 0.391403 Eh
Thermal correction to Energy 0.414766 Eh
Thermal correction to Enthalpy 0.415710 Eh
Thermal correction to Gibbs Free Energy 0.336814 Eh
Sum of electronic and zero-point Energies -1067.067036 Eh
Sum of electronic and thermal Energies -1067.043673 Eh
Sum of electronic and thermal Enthalpies -1067.042729 Eh
Sum of electronic and thermal Free Energies -1067.121625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0081 -0.4730 -0.1568 6.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2867 -141.4706 -135.7465 2.6344 0.0534 0.2298

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