GENERAL INFO

Title: /AB-DB Cephalosporins - Ceftriaxone -1 Cephalosporins - Ceftriaxone -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499898
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H17N8O7S3
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: -2855.37937084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6395 -15.9754 12.5465 26.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.2202 -203.0769 -246.7223 -20.7807 37.4288 37.6274

JOB |

Energies

Energy Value Units
SCF Done: -2855.37937084 Eh
Zero-point correction 0.369725 Eh
Thermal correction to Energy 0.405152 Eh
Thermal correction to Enthalpy 0.406096 Eh
Thermal correction to Gibbs Free Energy 0.295936 Eh
Sum of electronic and zero-point Energies -2855.009646 Eh
Sum of electronic and thermal Energies -2854.974219 Eh
Sum of electronic and thermal Enthalpies -2854.973275 Eh
Sum of electronic and thermal Free Energies -2855.083435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6395 -15.9754 12.5465 26.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.2203 -203.0769 -246.7223 -20.7807 37.4288 37.6273

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