GENERAL INFO

Title: /AB-DB Cephalosporins - Cefatrizine 0 Cephalosporins - Cefatrizine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500620
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H18N6O5S2
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: -2197.75580983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
36.8374 18.1034 2.8208 41.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9607 -254.6296 -172.4760 -54.8612 -39.2381 4.0295

JOB |

Energies

Energy Value Units
SCF Done: -2197.75580983 Eh
Zero-point correction 0.368356 Eh
Thermal correction to Energy 0.396986 Eh
Thermal correction to Enthalpy 0.397930 Eh
Thermal correction to Gibbs Free Energy 0.303110 Eh
Sum of electronic and zero-point Energies -2197.387454 Eh
Sum of electronic and thermal Energies -2197.358824 Eh
Sum of electronic and thermal Enthalpies -2197.357880 Eh
Sum of electronic and thermal Free Energies -2197.452700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
36.8374 18.1034 2.8208 41.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9607 -254.6296 -172.4760 -54.8612 -39.2381 4.0295

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