GENERAL INFO

Title: /AB-DB Cephalosporins - Cefroxadine 0 Cephalosporins - Cefroxadine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500520
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H19N3O5S
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: -1559.67389409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
39.7251 0.2835 -8.1675 40.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5456 -138.7506 -151.5850 57.1246 45.7317 0.6203

JOB |

Energies

Energy Value Units
SCF Done: -1559.67389409 Eh
Zero-point correction 0.347847 Eh
Thermal correction to Energy 0.372397 Eh
Thermal correction to Enthalpy 0.373341 Eh
Thermal correction to Gibbs Free Energy 0.289552 Eh
Sum of electronic and zero-point Energies -1559.326047 Eh
Sum of electronic and thermal Energies -1559.301497 Eh
Sum of electronic and thermal Enthalpies -1559.300553 Eh
Sum of electronic and thermal Free Energies -1559.384342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
39.7251 0.2835 -8.1674 40.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5456 -138.7506 -151.5850 57.1247 45.7316 0.6203

Report data Creative Commons License
This HTML file Creative Commons License