GENERAL INFO

Title: /AB-DB Penicillins - Amoxicillin 0 Penicillins - Amoxicillin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500111
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H19N3O5S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1559.74936460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.0952 -8.2472 8.2250 38.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7370 -141.6126 -143.8297 20.6694 24.2777 -6.8513

JOB |

Energies

Energy Value Units
SCF Done: -1559.74936460 Eh
Zero-point correction 0.348687 Eh
Thermal correction to Energy 0.372701 Eh
Thermal correction to Enthalpy 0.373645 Eh
Thermal correction to Gibbs Free Energy 0.291996 Eh
Sum of electronic and zero-point Energies -1559.400677 Eh
Sum of electronic and thermal Energies -1559.376664 Eh
Sum of electronic and thermal Enthalpies -1559.375719 Eh
Sum of electronic and thermal Free Energies -1559.457369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.0952 -8.2472 8.2251 38.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7370 -141.6126 -143.8297 20.6694 24.2777 -6.8513

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