GENERAL INFO

Title: /AB-DB Cephalosporins - Cephradine 0 Cephalosporins - Cephradine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500696
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H19N3O4S
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: -1484.46377325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9100 -23.1175 -25.0835 37.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0574 -153.2696 -80.4050 17.9299 15.9724 20.8318

JOB |

Energies

Energy Value Units
SCF Done: -1484.46377325 Eh
Zero-point correction 0.344457 Eh
Thermal correction to Energy 0.367510 Eh
Thermal correction to Enthalpy 0.368454 Eh
Thermal correction to Gibbs Free Energy 0.289703 Eh
Sum of electronic and zero-point Energies -1484.119316 Eh
Sum of electronic and thermal Energies -1484.096263 Eh
Sum of electronic and thermal Enthalpies -1484.095319 Eh
Sum of electronic and thermal Free Energies -1484.174071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9100 -23.1175 -25.0835 37.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0574 -153.2696 -80.4050 17.9299 15.9724 20.8318

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