GENERAL INFO

Title: /AB-DB Pleuromutilins - Tiamulin +1 Pleuromutilins - Tiamulin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500285
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C28H48NO4S
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: -1849.61962848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
36.1651 3.0793 -2.9435 36.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
118.5230 -216.3558 -208.7092 38.8149 3.3024 16.5483

JOB |

Energies

Energy Value Units
SCF Done: -1849.61962848 Eh
Zero-point correction 0.734540 Eh
Thermal correction to Energy 0.772167 Eh
Thermal correction to Enthalpy 0.773111 Eh
Thermal correction to Gibbs Free Energy 0.664608 Eh
Sum of electronic and zero-point Energies -1848.885088 Eh
Sum of electronic and thermal Energies -1848.847462 Eh
Sum of electronic and thermal Enthalpies -1848.846518 Eh
Sum of electronic and thermal Free Energies -1848.955021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
36.1651 3.0793 -2.9435 36.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
118.5230 -216.3558 -208.7092 38.8149 3.3023 16.5484

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