GENERAL INFO

Title: /AB-DB Cephalosporins - Ceftobiprole 0 Cephalosporins - Ceftobiprole 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500650
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H22N8O6S2
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2461.09895225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-44.9510 -13.2133 -11.9623 48.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4729 -199.6745 -239.7340 7.7612 60.3952 -22.9185

JOB |

Energies

Energy Value Units
SCF Done: -2461.09895225 Eh
Zero-point correction 0.441556 Eh
Thermal correction to Energy 0.474692 Eh
Thermal correction to Enthalpy 0.475637 Eh
Thermal correction to Gibbs Free Energy 0.371901 Eh
Sum of electronic and zero-point Energies -2460.657397 Eh
Sum of electronic and thermal Energies -2460.624260 Eh
Sum of electronic and thermal Enthalpies -2460.623316 Eh
Sum of electronic and thermal Free Energies -2460.727051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-44.9510 -13.2133 -11.9623 48.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4728 -199.6745 -239.7340 7.7613 60.3952 -22.9185

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