GENERAL INFO

Title: /AB-DB Cephalosporins - Ceftibuten -2 Cephalosporins - Ceftibuten -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500297
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H12N4O6S2
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: -2045.85243866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.3061 13.5415 -5.3290 29.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.5000 -218.6975 -181.0301 -17.0193 1.0948 -11.3669

JOB |

Energies

Energy Value Units
SCF Done: -2045.85243866 Eh
Zero-point correction 0.268790 Eh
Thermal correction to Energy 0.293436 Eh
Thermal correction to Enthalpy 0.294380 Eh
Thermal correction to Gibbs Free Energy 0.211313 Eh
Sum of electronic and zero-point Energies -2045.583649 Eh
Sum of electronic and thermal Energies -2045.559002 Eh
Sum of electronic and thermal Enthalpies -2045.558058 Eh
Sum of electronic and thermal Free Energies -2045.641126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.3061 13.5415 -5.3291 29.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.5000 -218.6974 -181.0301 -17.0193 1.0949 -11.3669

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