GENERAL INFO

Title: /AB-DB Cephalosporins - Cefodizime -2 Cephalosporins - Cefodizime -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500718
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H18N6O7S4
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: -3221.05274993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.6447 3.3873 -16.4971 33.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-520.0053 -289.6231 -330.0258 -147.4919 -12.3000 -61.9245

JOB |

Energies

Energy Value Units
SCF Done: -3221.05274993 Eh
Zero-point correction 0.380944 Eh
Thermal correction to Energy 0.418241 Eh
Thermal correction to Enthalpy 0.419185 Eh
Thermal correction to Gibbs Free Energy 0.302980 Eh
Sum of electronic and zero-point Energies -3220.671806 Eh
Sum of electronic and thermal Energies -3220.634509 Eh
Sum of electronic and thermal Enthalpies -3220.633565 Eh
Sum of electronic and thermal Free Energies -3220.749770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.6447 3.3873 -16.4971 33.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-520.0052 -289.6230 -330.0258 -147.4919 -12.3001 -61.9245

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