GENERAL INFO

Title: /AB-DB Cephalosporins - Cefetamet -1 Cephalosporins - Cefetamet -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500694
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H14N5O5S2
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: -1988.27328407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0674 -36.7967 13.9259 42.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2531 -441.6767 -179.2695 -171.7117 40.5007 115.9804

JOB |

Energies

Energy Value Units
SCF Done: -1988.27328407 Eh
Zero-point correction 0.285462 Eh
Thermal correction to Energy 0.311411 Eh
Thermal correction to Enthalpy 0.312355 Eh
Thermal correction to Gibbs Free Energy 0.225074 Eh
Sum of electronic and zero-point Energies -1987.987822 Eh
Sum of electronic and thermal Energies -1987.961873 Eh
Sum of electronic and thermal Enthalpies -1987.960929 Eh
Sum of electronic and thermal Free Energies -1988.048210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0674 -36.7967 13.9259 42.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2531 -441.6767 -179.2696 -171.7116 40.5008 115.9805

Report data Creative Commons License
This HTML file Creative Commons License