GENERAL INFO

Title: /AB-DB Cephalosporins - Cefalonium 0 Cephalosporins - Cefalonium 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499794
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H18N4O5S2
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: -2164.50451867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.5273 -16.0602 -7.6626 25.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3738 -233.5678 -191.3080 -45.1407 -17.7665 19.6611

JOB |

Energies

Energy Value Units
SCF Done: -2164.50451867 Eh
Zero-point correction 0.366672 Eh
Thermal correction to Energy 0.394996 Eh
Thermal correction to Enthalpy 0.395941 Eh
Thermal correction to Gibbs Free Energy 0.301585 Eh
Sum of electronic and zero-point Energies -2164.137847 Eh
Sum of electronic and thermal Energies -2164.109522 Eh
Sum of electronic and thermal Enthalpies -2164.108578 Eh
Sum of electronic and thermal Free Energies -2164.202933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.5273 -16.0602 -7.6626 25.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3740 -233.5678 -191.3079 -45.1407 -17.7664 19.6611

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