GENERAL INFO

Title: /AB-DB Cephalosporins - Cefamandole_nafate -1 Cephalosporins - Cefamandole_nafate -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500546
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H17N6O6S2
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2310.62131087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8632 -16.4235 -0.3099 18.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1046 -289.5571 -194.3516 -0.5053 -14.2128 -24.2339

JOB |

Energies

Energy Value Units
SCF Done: -2310.62131087 Eh
Zero-point correction 0.361442 Eh
Thermal correction to Energy 0.392077 Eh
Thermal correction to Enthalpy 0.393021 Eh
Thermal correction to Gibbs Free Energy 0.292744 Eh
Sum of electronic and zero-point Energies -2310.259869 Eh
Sum of electronic and thermal Energies -2310.229234 Eh
Sum of electronic and thermal Enthalpies -2310.228290 Eh
Sum of electronic and thermal Free Energies -2310.328567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8632 -16.4235 -0.3099 18.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1045 -289.5572 -194.3516 -0.5053 -14.2129 -24.2338

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