GENERAL INFO

Title: /AB-DB Cephalosporins - Cephaloridine 0 Cephalosporins - Cephaloridine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500500
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H17N3O4S2
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1995.79468294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4781 -17.0355 2.6892 21.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8754 -208.8698 -167.1097 63.1617 12.2467 -1.5737

JOB |

Energies

Energy Value Units
SCF Done: -1995.79468294 Eh
Zero-point correction 0.339735 Eh
Thermal correction to Energy 0.364819 Eh
Thermal correction to Enthalpy 0.365764 Eh
Thermal correction to Gibbs Free Energy 0.279215 Eh
Sum of electronic and zero-point Energies -1995.454948 Eh
Sum of electronic and thermal Energies -1995.429863 Eh
Sum of electronic and thermal Enthalpies -1995.428919 Eh
Sum of electronic and thermal Free Energies -1995.515468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4781 -17.0355 2.6892 21.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8754 -208.8698 -167.1097 63.1617 12.2466 -1.5736

Report data Creative Commons License
This HTML file Creative Commons License