GENERAL INFO

Title: /AB-DB Pleuromutilins - BC-7013 0 Pleuromutilins - BC-7013 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500328
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C29H40O5S
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1903.51448466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 -1.6373 0.0425 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8019 -215.4909 -211.2314 20.6553 3.8983 -7.7488

JOB |

Energies

Energy Value Units
SCF Done: -1903.51448466 Eh
Zero-point correction 0.645259 Eh
Thermal correction to Energy 0.680452 Eh
Thermal correction to Enthalpy 0.681396 Eh
Thermal correction to Gibbs Free Energy 0.578208 Eh
Sum of electronic and zero-point Energies -1902.869225 Eh
Sum of electronic and thermal Energies -1902.834033 Eh
Sum of electronic and thermal Enthalpies -1902.833089 Eh
Sum of electronic and thermal Free Energies -1902.936277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 -1.6373 0.0425 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8018 -215.4909 -211.2314 20.6553 3.8983 -7.7488

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