GENERAL INFO

Title: /AB-DB Penicillins - PenicillinG -1 Penicillins - PenicillinG -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500354
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H17N2O4S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1428.71609681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6134 -4.3474 8.1504 20.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9538 -158.3140 -153.0052 -6.0713 -29.6352 -7.5335

JOB |

Energies

Energy Value Units
SCF Done: -1428.71609681 Eh
Zero-point correction 0.312702 Eh
Thermal correction to Energy 0.334163 Eh
Thermal correction to Enthalpy 0.335107 Eh
Thermal correction to Gibbs Free Energy 0.258167 Eh
Sum of electronic and zero-point Energies -1428.403395 Eh
Sum of electronic and thermal Energies -1428.381934 Eh
Sum of electronic and thermal Enthalpies -1428.380989 Eh
Sum of electronic and thermal Free Energies -1428.457929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6134 -4.3474 8.1504 20.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9538 -158.3140 -153.0053 -6.0713 -29.6352 -7.5335

Report data Creative Commons License
This HTML file Creative Commons License