GENERAL INFO

Title: /AB-DB Cephalosporins - Cefoselis 0 Cephalosporins - Cefoselis 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500222
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H22N8O6S2
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: -2422.94393565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8098 -10.4349 15.5072 25.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3579 -207.2516 -233.6659 -2.4275 74.0338 7.0398

JOB |

Energies

Energy Value Units
SCF Done: -2422.94393565 Eh
Zero-point correction 0.430058 Eh
Thermal correction to Energy 0.464879 Eh
Thermal correction to Enthalpy 0.465823 Eh
Thermal correction to Gibbs Free Energy 0.357415 Eh
Sum of electronic and zero-point Energies -2422.513878 Eh
Sum of electronic and thermal Energies -2422.479057 Eh
Sum of electronic and thermal Enthalpies -2422.478112 Eh
Sum of electronic and thermal Free Energies -2422.586521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8098 -10.4349 15.5072 25.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3579 -207.2516 -233.6659 -2.4276 74.0338 7.0398

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