GENERAL INFO

Title: /AB-DB Aminoglycosides - Streptomycin +3 Aminoglycosides - Streptomycin +3 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500600
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H42N7O12
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: 3 1

JOB |

Energies

Energy Value Units
SCF Done: -2111.09357377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5724 -15.9736 -2.8883 21.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
180.5385 -163.7751 -175.0694 24.3971 40.3543 -2.5232

JOB |

Energies

Energy Value Units
SCF Done: -2111.09357378 Eh
Zero-point correction 0.701186 Eh
Thermal correction to Energy 0.744595 Eh
Thermal correction to Enthalpy 0.745540 Eh
Thermal correction to Gibbs Free Energy 0.625813 Eh
Sum of electronic and zero-point Energies -2110.392388 Eh
Sum of electronic and thermal Energies -2110.348978 Eh
Sum of electronic and thermal Enthalpies -2110.348034 Eh
Sum of electronic and thermal Free Energies -2110.467760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5724 -15.9736 -2.8883 21.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
180.5386 -163.7751 -175.0694 24.3970 40.3542 -2.5232

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