GENERAL INFO

Title: /AB-DB Penicillins - Pivampicillin 0 Penicillins - Pivampicillin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499982
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H29N3O6S
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1869.68308767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6048 4.5331 0.2766 5.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0513 -203.1488 -196.7334 8.2900 -20.5073 4.4050

JOB |

Energies

Energy Value Units
SCF Done: -1869.68308767 Eh
Zero-point correction 0.498340 Eh
Thermal correction to Energy 0.531080 Eh
Thermal correction to Enthalpy 0.532024 Eh
Thermal correction to Gibbs Free Energy 0.429537 Eh
Sum of electronic and zero-point Energies -1869.184748 Eh
Sum of electronic and thermal Energies -1869.152008 Eh
Sum of electronic and thermal Enthalpies -1869.151064 Eh
Sum of electronic and thermal Free Energies -1869.253550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6048 4.5331 0.2766 5.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0513 -203.1489 -196.7335 8.2900 -20.5073 4.4050

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