GENERAL INFO

Title: 000091204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 6 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: -1326.91593537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7084 1.6155 -3.9459 8.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2934 -171.3173 -154.8673 -12.3130 -15.0497 4.5014

JOB |

Energies

Energy Value Units
SCF Done: -1326.91586895 Eh
Zero-point correction 0.405011 Eh
Thermal correction to Energy 0.431902 Eh
Thermal correction to Enthalpy 0.432846 Eh
Thermal correction to Gibbs Free Energy 0.342077 Eh
Sum of electronic and zero-point Energies -1326.510858 Eh
Sum of electronic and thermal Energies -1326.483967 Eh
Sum of electronic and thermal Enthalpies -1326.483023 Eh
Sum of electronic and thermal Free Energies -1326.573792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7307 -0.6797 4.1684 8.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5464 -168.4227 -157.7257 14.8458 11.2398 7.4098

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