GENERAL INFO

Title: /AB-DB Penicillins - Cloxacillin -1 Penicillins - Cloxacillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500616
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H17ClN3O5S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2133.16603433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8640 2.4389 -9.7721 21.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.1068 -173.9454 -197.0576 13.4313 -30.6304 3.6550

JOB |

Energies

Energy Value Units
SCF Done: -2133.16603433 Eh
Zero-point correction 0.340529 Eh
Thermal correction to Energy 0.367510 Eh
Thermal correction to Enthalpy 0.368454 Eh
Thermal correction to Gibbs Free Energy 0.279896 Eh
Sum of electronic and zero-point Energies -2132.825506 Eh
Sum of electronic and thermal Energies -2132.798525 Eh
Sum of electronic and thermal Enthalpies -2132.797580 Eh
Sum of electronic and thermal Free Energies -2132.886139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8640 2.4389 -9.7721 21.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.1068 -173.9453 -197.0577 13.4313 -30.6304 3.6549

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