GENERAL INFO

Title: /AB-DB Penicillins - Azlocillin -1 Penicillins - Azlocillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500352
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H22N5O6S
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: -1898.92475210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.5907 -10.2861 3.1973 32.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.4995 -210.8720 -202.7024 75.3470 -5.8564 11.5098

JOB |

Energies

Energy Value Units
SCF Done: -1898.92475210 Eh
Zero-point correction 0.420220 Eh
Thermal correction to Energy 0.450150 Eh
Thermal correction to Enthalpy 0.451094 Eh
Thermal correction to Gibbs Free Energy 0.354072 Eh
Sum of electronic and zero-point Energies -1898.504532 Eh
Sum of electronic and thermal Energies -1898.474602 Eh
Sum of electronic and thermal Enthalpies -1898.473658 Eh
Sum of electronic and thermal Free Energies -1898.570680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.5907 -10.2861 3.1973 32.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.4995 -210.8720 -202.7024 75.3470 -5.8564 11.5098

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