GENERAL INFO

Title: /AB-DB Lincosamides - Clindamycin +1 Lincosamides - Clindamycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499800
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H34ClN2O5S
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2050.29063419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.8068 -22.5812 -1.5351 39.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
38.7056 -47.3980 -154.9216 148.1621 18.8628 -1.0682

JOB |

Energies

Energy Value Units
SCF Done: -2050.29063419 Eh
Zero-point correction 0.530383 Eh
Thermal correction to Energy 0.561176 Eh
Thermal correction to Enthalpy 0.562121 Eh
Thermal correction to Gibbs Free Energy 0.467278 Eh
Sum of electronic and zero-point Energies -2049.760251 Eh
Sum of electronic and thermal Energies -2049.729458 Eh
Sum of electronic and thermal Enthalpies -2049.728514 Eh
Sum of electronic and thermal Free Energies -2049.823356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.8068 -22.5812 -1.5351 39.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
38.7056 -47.3980 -154.9216 148.1621 18.8628 -1.0682

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