GENERAL INFO

Title: /AB-DB Cephalosporins - Cefotaxime -1 Cephalosporins - Cefotaxime -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500344
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H16N5O7S2
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: -2216.15421107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8740 -13.2322 -10.1085 23.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8698 -209.0455 -196.0335 0.9150 66.0322 -25.0903

JOB |

Energies

Energy Value Units
SCF Done: -2216.15421107 Eh
Zero-point correction 0.328445 Eh
Thermal correction to Energy 0.358791 Eh
Thermal correction to Enthalpy 0.359735 Eh
Thermal correction to Gibbs Free Energy 0.259853 Eh
Sum of electronic and zero-point Energies -2215.825766 Eh
Sum of electronic and thermal Energies -2215.795420 Eh
Sum of electronic and thermal Enthalpies -2215.794476 Eh
Sum of electronic and thermal Free Energies -2215.894358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8740 -13.2322 -10.1085 23.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8698 -209.0454 -196.0335 0.9149 66.0322 -25.0903

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