GENERAL INFO

Title: /AB-DB Cephalosporins - Cephalosporin C -2 Cephalosporins - Cephalosporin C -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500535
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H13N3O8S
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: -1781.88362051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.2866 19.6724 -0.2641 32.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.3861 -266.3887 -191.4679 117.5517 -20.0873 -9.2950

JOB |

Energies

Energy Value Units
SCF Done: -1781.88362051 Eh
Zero-point correction 0.280908 Eh
Thermal correction to Energy 0.308629 Eh
Thermal correction to Enthalpy 0.309574 Eh
Thermal correction to Gibbs Free Energy 0.217664 Eh
Sum of electronic and zero-point Energies -1781.602712 Eh
Sum of electronic and thermal Energies -1781.574991 Eh
Sum of electronic and thermal Enthalpies -1781.574047 Eh
Sum of electronic and thermal Free Energies -1781.665957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.2866 19.6724 -0.2641 32.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.3860 -266.3886 -191.4679 117.5516 -20.0873 -9.2949

Report data Creative Commons License
This HTML file Creative Commons License