GENERAL INFO

Title: /AB-DB Pleuromutilins - Retapamulin +1 Pleuromutilins - Retapamulin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500480
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C30H48NO4S
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: -1925.83606021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
35.5302 -0.9991 4.3391 35.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
93.9878 -231.4701 -213.7882 -17.2625 3.7740 15.3193

JOB |

Energies

Energy Value Units
SCF Done: -1925.83606021 Eh
Zero-point correction 0.750799 Eh
Thermal correction to Energy 0.787139 Eh
Thermal correction to Enthalpy 0.788083 Eh
Thermal correction to Gibbs Free Energy 0.683036 Eh
Sum of electronic and zero-point Energies -1925.085261 Eh
Sum of electronic and thermal Energies -1925.048921 Eh
Sum of electronic and thermal Enthalpies -1925.047977 Eh
Sum of electronic and thermal Free Energies -1925.153024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
35.5302 -0.9991 4.3391 35.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
93.9877 -231.4702 -213.7882 -17.2626 3.7740 15.3194

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