GENERAL INFO

Title: /AB-DB Penicillins - Propicillin -1 Penicillins - Propicillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500630
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H21N2O5S
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: -1582.55722661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.0602 -5.2780 -8.7126 22.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.3463 -173.1853 -169.5536 -36.4877 -22.0782 -2.6018

JOB |

Energies

Energy Value Units
SCF Done: -1582.55722661 Eh
Zero-point correction 0.373478 Eh
Thermal correction to Energy 0.398771 Eh
Thermal correction to Enthalpy 0.399715 Eh
Thermal correction to Gibbs Free Energy 0.315052 Eh
Sum of electronic and zero-point Energies -1582.183749 Eh
Sum of electronic and thermal Energies -1582.158456 Eh
Sum of electronic and thermal Enthalpies -1582.157512 Eh
Sum of electronic and thermal Free Energies -1582.242174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.0602 -5.2780 -8.7126 22.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.3463 -173.1853 -169.5536 -36.4877 -22.0782 -2.6018

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