GENERAL INFO

Title: 000198447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 8 O 5
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: -1436.50889145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4697 -5.7728 3.8388 14.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1099 -141.7287 -161.0649 -10.5975 -16.3303 -31.5847

JOB |

Energies

Energy Value Units
SCF Done: -1436.50902844 Eh
Zero-point correction 0.420519 Eh
Thermal correction to Energy 0.448766 Eh
Thermal correction to Enthalpy 0.449710 Eh
Thermal correction to Gibbs Free Energy 0.361804 Eh
Sum of electronic and zero-point Energies -1436.088510 Eh
Sum of electronic and thermal Energies -1436.060262 Eh
Sum of electronic and thermal Enthalpies -1436.059318 Eh
Sum of electronic and thermal Free Energies -1436.147224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1567 7.4432 0.5906 14.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4165 -119.2417 -180.5063 -0.6280 19.5333 12.2505

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