GENERAL INFO

Title: 000267091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165417
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: -1067.46421344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9506 -0.3568 -0.8017 6.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9372 -140.2754 -135.3465 2.2793 -0.4003 0.9180

JOB |

Energies

Energy Value Units
SCF Done: -1067.46417630 Eh
Zero-point correction 0.390693 Eh
Thermal correction to Energy 0.414229 Eh
Thermal correction to Enthalpy 0.415173 Eh
Thermal correction to Gibbs Free Energy 0.334768 Eh
Sum of electronic and zero-point Energies -1067.073483 Eh
Sum of electronic and thermal Energies -1067.049947 Eh
Sum of electronic and thermal Enthalpies -1067.049003 Eh
Sum of electronic and thermal Free Energies -1067.129408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9397 -0.4396 0.8401 6.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9704 -140.1338 -135.4880 -2.0838 -0.7524 -1.2102

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