GENERAL INFO

Title: /AB-DB Cephalosporins - Cefpodoxime -1 Cephalosporins - Cefpodoxime -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500646
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H16N5O6S2
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: -2102.79386692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7596 -23.1151 14.5387 28.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7180 -285.6244 -223.5694 -40.6043 25.0974 89.8329

JOB |

Energies

Energy Value Units
SCF Done: -2102.79386692 Eh
Zero-point correction 0.319454 Eh
Thermal correction to Energy 0.347130 Eh
Thermal correction to Enthalpy 0.348074 Eh
Thermal correction to Gibbs Free Energy 0.258702 Eh
Sum of electronic and zero-point Energies -2102.474413 Eh
Sum of electronic and thermal Energies -2102.446737 Eh
Sum of electronic and thermal Enthalpies -2102.445793 Eh
Sum of electronic and thermal Free Energies -2102.535165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7596 -23.1151 14.5387 28.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7180 -285.6243 -223.5693 -40.6043 25.0974 89.8328

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