GENERAL INFO

Title: /AB-DB Aminoglycosides - Sisomicin +5 Aminoglycosides - Sisomicin +5 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500148
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H42N5O7
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 5 1

JOB |

Energies

Energy Value Units
SCF Done: -1548.89952526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1872 -20.4308 -4.4950 29.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
204.3181 15.3377 -105.5361 -30.3832 2.1545 -31.0618

JOB |

Energies

Energy Value Units
SCF Done: -1548.89952526 Eh
Zero-point correction 0.670577 Eh
Thermal correction to Energy 0.703067 Eh
Thermal correction to Enthalpy 0.704011 Eh
Thermal correction to Gibbs Free Energy 0.608505 Eh
Sum of electronic and zero-point Energies -1548.228948 Eh
Sum of electronic and thermal Energies -1548.196458 Eh
Sum of electronic and thermal Enthalpies -1548.195514 Eh
Sum of electronic and thermal Free Energies -1548.291020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1872 -20.4307 -4.4950 29.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
204.3181 15.3378 -105.5361 -30.3831 2.1545 -31.0618

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