GENERAL INFO

Title: /AB-DB Penicillins - Temocillin -2 Penicillins - Temocillin -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500660
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H16N2O7S2
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2052.08588016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9819 7.5791 5.1764 12.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.9719 -193.6116 -192.4334 -13.9427 18.9860 -19.1635

JOB |

Energies

Energy Value Units
SCF Done: -2052.08588016 Eh
Zero-point correction 0.312384 Eh
Thermal correction to Energy 0.338579 Eh
Thermal correction to Enthalpy 0.339523 Eh
Thermal correction to Gibbs Free Energy 0.253524 Eh
Sum of electronic and zero-point Energies -2051.773496 Eh
Sum of electronic and thermal Energies -2051.747302 Eh
Sum of electronic and thermal Enthalpies -2051.746357 Eh
Sum of electronic and thermal Free Energies -2051.832356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9819 7.5791 5.1764 12.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.9719 -193.6115 -192.4333 -13.9426 18.9860 -19.1634

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