GENERAL INFO

Title: /AB-DB Penicillins - Penethamate hydriodide +1 Penicillins - Penethamate hydriodide +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500088
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H32N3O4S
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: -1720.88040962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.8406 9.0583 0.4275 35.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
31.2108 -177.5528 -174.8171 -15.0252 7.1606 -2.3239

JOB |

Energies

Energy Value Units
SCF Done: -1720.88040962 Eh
Zero-point correction 0.528744 Eh
Thermal correction to Energy 0.559806 Eh
Thermal correction to Enthalpy 0.560750 Eh
Thermal correction to Gibbs Free Energy 0.460830 Eh
Sum of electronic and zero-point Energies -1720.351665 Eh
Sum of electronic and thermal Energies -1720.320604 Eh
Sum of electronic and thermal Enthalpies -1720.319660 Eh
Sum of electronic and thermal Free Energies -1720.419579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.8406 9.0583 0.4275 35.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
31.2107 -177.5528 -174.8170 -15.0252 7.1606 -2.3239

Report data Creative Commons License
This HTML file Creative Commons License