GENERAL INFO

Title: /AB-DB Pleuromutilins - Azamulin 0 Pleuromutilins - Azamulin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500218
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C24H38N4O4S
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: -1855.59243719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2069 -5.8922 -5.1359 7.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1494 -205.0186 -210.7207 -10.3545 -36.7398 11.2149

JOB |

Energies

Energy Value Units
SCF Done: -1855.59243719 Eh
Zero-point correction 0.612059 Eh
Thermal correction to Energy 0.645599 Eh
Thermal correction to Enthalpy 0.646543 Eh
Thermal correction to Gibbs Free Energy 0.547919 Eh
Sum of electronic and zero-point Energies -1854.980378 Eh
Sum of electronic and thermal Energies -1854.946838 Eh
Sum of electronic and thermal Enthalpies -1854.945894 Eh
Sum of electronic and thermal Free Energies -1855.044518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2069 -5.8922 -5.1359 7.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1493 -205.0186 -210.7207 -10.3545 -36.7398 11.2149

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