GENERAL INFO

Title: /AB-DB Cephalosporins - Cefaclor 0 Cephalosporins - Cefaclor 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500190
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H14ClN3O4S
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: -1903.57400830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-42.2088 2.8665 0.4641 42.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0479 -134.6446 -143.5193 -44.2335 32.9683 -7.1639

JOB |

Energies

Energy Value Units
SCF Done: -1903.57400830 Eh
Zero-point correction 0.284258 Eh
Thermal correction to Energy 0.306514 Eh
Thermal correction to Enthalpy 0.307458 Eh
Thermal correction to Gibbs Free Energy 0.228501 Eh
Sum of electronic and zero-point Energies -1903.289750 Eh
Sum of electronic and thermal Energies -1903.267495 Eh
Sum of electronic and thermal Enthalpies -1903.266550 Eh
Sum of electronic and thermal Free Energies -1903.345508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-42.2088 2.8665 0.4640 42.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0479 -134.6446 -143.5193 -44.2336 32.9683 -7.1639

Report data Creative Commons License
This HTML file Creative Commons License