GENERAL INFO

Title: /AB-DB Penicillins - Ampicillin 0 Penicillins - Ampicillin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500508
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H19N3O4S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1484.52191199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.8595 -0.4889 -1.7728 40.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0216 -136.2443 -141.5429 -44.5631 -13.2603 4.0021

JOB |

Energies

Energy Value Units
SCF Done: -1484.52191199 Eh
Zero-point correction 0.344925 Eh
Thermal correction to Energy 0.367673 Eh
Thermal correction to Enthalpy 0.368618 Eh
Thermal correction to Gibbs Free Energy 0.290056 Eh
Sum of electronic and zero-point Energies -1484.176987 Eh
Sum of electronic and thermal Energies -1484.154238 Eh
Sum of electronic and thermal Enthalpies -1484.153294 Eh
Sum of electronic and thermal Free Energies -1484.231856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.8595 -0.4889 -1.7728 40.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0216 -136.2443 -141.5429 -44.5631 -13.2602 4.0021

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