GENERAL INFO

Title: /AB-DB Penicillins - Flucloxacillin -1 Penicillins - Flucloxacillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500060
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H16ClFN3O5S
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: -2232.39455093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2889 -6.7750 -16.8046 19.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1484 -184.5483 -276.5790 17.8774 59.4427 -31.4077

JOB |

Energies

Energy Value Units
SCF Done: -2232.39455093 Eh
Zero-point correction 0.332249 Eh
Thermal correction to Energy 0.360115 Eh
Thermal correction to Enthalpy 0.361059 Eh
Thermal correction to Gibbs Free Energy 0.270601 Eh
Sum of electronic and zero-point Energies -2232.062302 Eh
Sum of electronic and thermal Energies -2232.034436 Eh
Sum of electronic and thermal Enthalpies -2232.033492 Eh
Sum of electronic and thermal Free Energies -2232.123950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2889 -6.7750 -16.8046 19.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1484 -184.5483 -276.5790 17.8774 59.4427 -31.4077

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