GENERAL INFO

Title: /AB-DB Penicillins - Pivmecillinam +1 Penicillins - Pivmecillinam +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500724
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H34N3O5S
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: -1759.20870070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.9466 1.8014 3.0765 20.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.6327 -183.1238 -180.5606 -3.2212 -0.9224 -4.0617

JOB |

Energies

Energy Value Units
SCF Done: -1759.20870070 Eh
Zero-point correction 0.549298 Eh
Thermal correction to Energy 0.580961 Eh
Thermal correction to Enthalpy 0.581905 Eh
Thermal correction to Gibbs Free Energy 0.482467 Eh
Sum of electronic and zero-point Energies -1758.659402 Eh
Sum of electronic and thermal Energies -1758.627739 Eh
Sum of electronic and thermal Enthalpies -1758.626795 Eh
Sum of electronic and thermal Free Energies -1758.726233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.9466 1.8014 3.0765 20.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.6327 -183.1239 -180.5607 -3.2212 -0.9224 -4.0617

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