GENERAL INFO

Title: /AB-DB Penicillins - Methicillin -1 Penicillins - Methicillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499962
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H19N2O6S
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: -1618.44270265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1176 9.9327 1.6346 27.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.4441 -159.1092 -169.1046 -14.0690 -13.0837 -3.2883

JOB |

Energies

Energy Value Units
SCF Done: -1618.44270265 Eh
Zero-point correction 0.348648 Eh
Thermal correction to Energy 0.374295 Eh
Thermal correction to Enthalpy 0.375240 Eh
Thermal correction to Gibbs Free Energy 0.290101 Eh
Sum of electronic and zero-point Energies -1618.094055 Eh
Sum of electronic and thermal Energies -1618.068407 Eh
Sum of electronic and thermal Enthalpies -1618.067463 Eh
Sum of electronic and thermal Free Energies -1618.152602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1176 9.9327 1.6346 27.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.4441 -159.1092 -169.1046 -14.0690 -13.0837 -3.2883

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