GENERAL INFO

Title: /AB-DB Penicillins - Mecillinam 0 Penicillins - Mecillinam 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500371
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H23N3O3S
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: -1373.59003255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.6587 -2.0334 -1.7410 33.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3686 -137.6826 -137.8813 27.2128 9.2159 -7.9278

JOB |

Energies

Energy Value Units
SCF Done: -1373.59003255 Eh
Zero-point correction 0.381252 Eh
Thermal correction to Energy 0.402807 Eh
Thermal correction to Enthalpy 0.403751 Eh
Thermal correction to Gibbs Free Energy 0.328966 Eh
Sum of electronic and zero-point Energies -1373.208781 Eh
Sum of electronic and thermal Energies -1373.187225 Eh
Sum of electronic and thermal Enthalpies -1373.186281 Eh
Sum of electronic and thermal Free Energies -1373.261067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.6587 -2.0335 -1.7410 33.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3686 -137.6827 -137.8814 27.2128 9.2160 -7.9278

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