GENERAL INFO

Title: /AB-DB Lincosamides - Lincomycin +1 Lincosamides - Lincomycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499850
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H35N2O6S
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: -1665.92356856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.5609 7.9077 -5.3441 27.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3847 -160.0151 -127.4713 -20.0815 38.3231 6.7899

JOB |

Energies

Energy Value Units
SCF Done: -1665.92356856 Eh
Zero-point correction 0.543425 Eh
Thermal correction to Energy 0.574551 Eh
Thermal correction to Enthalpy 0.575495 Eh
Thermal correction to Gibbs Free Energy 0.479788 Eh
Sum of electronic and zero-point Energies -1665.380144 Eh
Sum of electronic and thermal Energies -1665.349018 Eh
Sum of electronic and thermal Enthalpies -1665.348073 Eh
Sum of electronic and thermal Free Energies -1665.443781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.5609 7.9077 -5.3440 27.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3847 -160.0151 -127.4713 -20.0815 38.3231 6.7899

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