GENERAL INFO

Title: /AB-DB Pleuromutilins - Lefamulin +1 Pleuromutilins - Lefamulin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500572
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C28H46NO5S
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: -1923.65284227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
35.4652 11.3499 -3.1735 37.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
30.9585 -202.7640 -210.8065 62.4878 -1.9372 4.9917

JOB |

Energies

Energy Value Units
SCF Done: -1923.65284227 Eh
Zero-point correction 0.720103 Eh
Thermal correction to Energy 0.756488 Eh
Thermal correction to Enthalpy 0.757432 Eh
Thermal correction to Gibbs Free Energy 0.652737 Eh
Sum of electronic and zero-point Energies -1922.932739 Eh
Sum of electronic and thermal Energies -1922.896354 Eh
Sum of electronic and thermal Enthalpies -1922.895410 Eh
Sum of electronic and thermal Free Energies -1923.000105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
35.4652 11.3499 -3.1735 37.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
30.9585 -202.7639 -210.8065 62.4878 -1.9371 4.9917

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