GENERAL INFO

Title: /AB-DB Cephalosporins - Cefonicid -2 Cephalosporins - Cefonicid -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500548
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H16N6O8S3
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: -2820.64222503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.9906 6.0058 10.7403 36.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-494.7981 -313.0714 -263.8263 53.5534 -25.1378 -27.2409

JOB |

Energies

Energy Value Units
SCF Done: -2820.64222503 Eh
Zero-point correction 0.355041 Eh
Thermal correction to Energy 0.387051 Eh
Thermal correction to Enthalpy 0.387995 Eh
Thermal correction to Gibbs Free Energy 0.284795 Eh
Sum of electronic and zero-point Energies -2820.287184 Eh
Sum of electronic and thermal Energies -2820.255174 Eh
Sum of electronic and thermal Enthalpies -2820.254230 Eh
Sum of electronic and thermal Free Energies -2820.357430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.9906 6.0058 10.7404 36.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-494.7981 -313.0714 -263.8263 53.5535 -25.1377 -27.2409

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