GENERAL INFO

Title: /AB-DB Penicillins - Clometocillin -1 Penicillins - Clometocillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500720
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H17Cl2N2O5S
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: -2462.41544613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.8591 0.4463 -7.6884 23.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5192 -212.2283 -181.7636 4.3133 -12.2239 11.0683

JOB |

Energies

Energy Value Units
SCF Done: -2462.41544613 Eh
Zero-point correction 0.325932 Eh
Thermal correction to Energy 0.352447 Eh
Thermal correction to Enthalpy 0.353391 Eh
Thermal correction to Gibbs Free Energy 0.264988 Eh
Sum of electronic and zero-point Energies -2462.089514 Eh
Sum of electronic and thermal Energies -2462.062999 Eh
Sum of electronic and thermal Enthalpies -2462.062055 Eh
Sum of electronic and thermal Free Energies -2462.150459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.8591 0.4463 -7.6884 23.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5193 -212.2283 -181.7636 4.3133 -12.2239 11.0683

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