GENERAL INFO

Title: /AB-DB Cephalosporins - Cefixime -2 Cephalosporins - Cefixime -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500342
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H13N5O7S2
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: -2214.44929476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6843 -38.2018 -20.6476 46.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3330 -486.4084 -244.8518 -176.7824 -40.7761 -40.1218

JOB |

Energies

Energy Value Units
SCF Done: -2214.44929476 Eh
Zero-point correction 0.293059 Eh
Thermal correction to Energy 0.321919 Eh
Thermal correction to Enthalpy 0.322863 Eh
Thermal correction to Gibbs Free Energy 0.228813 Eh
Sum of electronic and zero-point Energies -2214.156235 Eh
Sum of electronic and thermal Energies -2214.127376 Eh
Sum of electronic and thermal Enthalpies -2214.126431 Eh
Sum of electronic and thermal Free Energies -2214.220481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6843 -38.2018 -20.6476 46.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3329 -486.4084 -244.8517 -176.7823 -40.7761 -40.1218

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