GENERAL INFO

Title: 000247163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N4O6
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: -1333.30207253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6675 2.3270 1.4055 9.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7764 -163.4965 -168.1454 13.8873 13.2384 8.7535

JOB |

Energies

Energy Value Units
SCF Done: -1333.30203637 Eh
Zero-point correction 0.451542 Eh
Thermal correction to Energy 0.482102 Eh
Thermal correction to Enthalpy 0.483046 Eh
Thermal correction to Gibbs Free Energy 0.384859 Eh
Sum of electronic and zero-point Energies -1332.850495 Eh
Sum of electronic and thermal Energies -1332.819935 Eh
Sum of electronic and thermal Enthalpies -1332.818991 Eh
Sum of electronic and thermal Free Energies -1332.917177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6596 1.8275 2.0456 9.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2488 -166.3148 -165.0941 10.7351 15.7854 8.8333

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