GENERAL INFO

Title: /AB-DB Cephalosporins - Cefbuperazone -1 Cephalosporins - Cefbuperazone -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500268
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H28N9O9S2
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: -2821.54451983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2128 2.7289 14.1363 20.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.0649 -198.2440 -320.5130 22.0174 -23.2438 -6.9187

JOB |

Energies

Energy Value Units
SCF Done: -2821.54451983 Eh
Zero-point correction 0.532860 Eh
Thermal correction to Energy 0.575618 Eh
Thermal correction to Enthalpy 0.576562 Eh
Thermal correction to Gibbs Free Energy 0.448313 Eh
Sum of electronic and zero-point Energies -2821.011660 Eh
Sum of electronic and thermal Energies -2820.968902 Eh
Sum of electronic and thermal Enthalpies -2820.967958 Eh
Sum of electronic and thermal Free Energies -2821.096207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2128 2.7289 14.1363 20.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.0647 -198.2440 -320.5130 22.0174 -23.2437 -6.9187

Report data Creative Commons License
This HTML file Creative Commons License