GENERAL INFO

Title: /AB-DB Cephalosporins - Cefdinir -2 Cephalosporins - Cefdinir -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500340
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H12N5O5S2
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 2

JOB |

Energies

Energy Value Units
SCF Done: -1987.12096712 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3684 -11.1986 -4.5920 12.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.1134 -188.1274 -199.3370 -40.9055 -16.6148 -6.3950

JOB |

Energies

Energy Value Units
SCF Done: -1987.12096712 Eh
Zero-point correction 0.260565 Eh
Thermal correction to Energy 0.285267 Eh
Thermal correction to Enthalpy 0.286211 Eh
Thermal correction to Gibbs Free Energy 0.202266 Eh
Sum of electronic and zero-point Energies -1986.860402 Eh
Sum of electronic and thermal Energies -1986.835701 Eh
Sum of electronic and thermal Enthalpies -1986.834756 Eh
Sum of electronic and thermal Free Energies -1986.918701 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3684 -11.1986 -4.5920 12.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.1134 -188.1274 -199.3370 -40.9055 -16.6149 -6.3950

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