GENERAL INFO

Title: /AB-DB Penicillins - Pheneticillin -1 Penicillins - Pheneticillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499879
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H19N2O5S
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: -1543.24133396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0574 6.1010 9.5757 21.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8949 -171.3716 -164.8304 42.0765 25.8521 -4.5255

JOB |

Energies

Energy Value Units
SCF Done: -1543.24133396 Eh
Zero-point correction 0.345011 Eh
Thermal correction to Energy 0.368896 Eh
Thermal correction to Enthalpy 0.369840 Eh
Thermal correction to Gibbs Free Energy 0.287922 Eh
Sum of electronic and zero-point Energies -1542.896323 Eh
Sum of electronic and thermal Energies -1542.872438 Eh
Sum of electronic and thermal Enthalpies -1542.871494 Eh
Sum of electronic and thermal Free Energies -1542.953412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0574 6.1010 9.5757 21.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8948 -171.3716 -164.8304 42.0764 25.8522 -4.5254

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