GENERAL INFO

Title: /AB-DB Penicillins - PenicillinV -1 Penicillins - PenicillinV -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500206
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H17N2O5S
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: -1503.91896816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.0520 -7.7912 -0.6322 25.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.1767 -162.1667 -153.3625 11.2930 18.9864 -4.5274

JOB |

Energies

Energy Value Units
SCF Done: -1503.91896816 Eh
Zero-point correction 0.316728 Eh
Thermal correction to Energy 0.339355 Eh
Thermal correction to Enthalpy 0.340299 Eh
Thermal correction to Gibbs Free Energy 0.260813 Eh
Sum of electronic and zero-point Energies -1503.602240 Eh
Sum of electronic and thermal Energies -1503.579613 Eh
Sum of electronic and thermal Enthalpies -1503.578669 Eh
Sum of electronic and thermal Free Energies -1503.658155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.0519 -7.7911 -0.6322 25.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.1767 -162.1667 -153.3625 11.2929 18.9864 -4.5274

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