GENERAL INFO

Title: /AB-DB Penicillins - Talampicillin 0 Penicillins - Talampicillin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500338
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C24H23N3O6S
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: -1942.27099741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3931 -2.2837 8.3727 8.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4090 -201.0286 -203.2924 42.2118 -33.7646 6.4956

JOB |

Energies

Energy Value Units
SCF Done: -1942.27099741 Eh
Zero-point correction 0.444810 Eh
Thermal correction to Energy 0.475236 Eh
Thermal correction to Enthalpy 0.476181 Eh
Thermal correction to Gibbs Free Energy 0.377887 Eh
Sum of electronic and zero-point Energies -1941.826187 Eh
Sum of electronic and thermal Energies -1941.795761 Eh
Sum of electronic and thermal Enthalpies -1941.794817 Eh
Sum of electronic and thermal Free Energies -1941.893110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3931 -2.2837 8.3726 8.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4089 -201.0285 -203.2924 42.2118 -33.7646 6.4956

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