GENERAL INFO

Title: /AB-DB Cephalosporins - Ceftazidime -1 Cephalosporins - Ceftazidime -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500196
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H21N6O7S2
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: -2502.56884770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7712 26.7680 -0.5420 36.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0347 -258.1847 -236.6022 44.3618 12.3680 32.8249

JOB |

Energies

Energy Value Units
SCF Done: -2502.56884770 Eh
Zero-point correction 0.427773 Eh
Thermal correction to Energy 0.462186 Eh
Thermal correction to Enthalpy 0.463130 Eh
Thermal correction to Gibbs Free Energy 0.357776 Eh
Sum of electronic and zero-point Energies -2502.141074 Eh
Sum of electronic and thermal Energies -2502.106662 Eh
Sum of electronic and thermal Enthalpies -2502.105718 Eh
Sum of electronic and thermal Free Energies -2502.211072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7712 26.7680 -0.5420 36.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0347 -258.1847 -236.6022 44.3617 12.3680 32.8249

Report data Creative Commons License
This HTML file Creative Commons License