GENERAL INFO

Title: /AB-DB Penicillins - Bacampicillin +1 Penicillins - Bacampicillin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500326
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H28N3O7S
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1906.05610909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.5043 -5.0979 3.0175 25.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9674 -177.0132 -154.5461 -14.7313 51.1481 -15.7834

JOB |

Energies

Energy Value Units
SCF Done: -1906.05610909 Eh
Zero-point correction 0.489693 Eh
Thermal correction to Energy 0.522347 Eh
Thermal correction to Enthalpy 0.523291 Eh
Thermal correction to Gibbs Free Energy 0.418742 Eh
Sum of electronic and zero-point Energies -1905.566416 Eh
Sum of electronic and thermal Energies -1905.533762 Eh
Sum of electronic and thermal Enthalpies -1905.532818 Eh
Sum of electronic and thermal Free Energies -1905.637367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.5043 -5.0979 3.0175 25.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9674 -177.0132 -154.5461 -14.7314 51.1481 -15.7834

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