GENERAL INFO

Title: /AB-DB Cephalosporins - Cefotetan -2 Cephalosporins - Cefotetan -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500194
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H15N7O8S4
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: -3234.91510123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3940 -0.0072 -1.1889 18.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-543.0805 -263.6792 -303.9830 -2.3117 58.9501 -27.0571

JOB |

Energies

Energy Value Units
SCF Done: -3234.91510123 Eh
Zero-point correction 0.341333 Eh
Thermal correction to Energy 0.376825 Eh
Thermal correction to Enthalpy 0.377770 Eh
Thermal correction to Gibbs Free Energy 0.267238 Eh
Sum of electronic and zero-point Energies -3234.573768 Eh
Sum of electronic and thermal Energies -3234.538276 Eh
Sum of electronic and thermal Enthalpies -3234.537332 Eh
Sum of electronic and thermal Free Energies -3234.647863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3940 -0.0072 -1.1889 18.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-543.0805 -263.6792 -303.9831 -2.3118 58.9501 -27.0571

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