GENERAL INFO

Title: /AB-DB Cephalosporins - Cefoperazone -1 Cephalosporins - Cefoperazone -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500550
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C25H26N9O8S2
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: -2859.45877193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9916 11.0342 4.4648 21.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.6852 -341.1827 -252.0022 90.6203 2.5862 10.5142

JOB |

Energies

Energy Value Units
SCF Done: -2859.45877193 Eh
Zero-point correction 0.525480 Eh
Thermal correction to Energy 0.567239 Eh
Thermal correction to Enthalpy 0.568183 Eh
Thermal correction to Gibbs Free Energy 0.441321 Eh
Sum of electronic and zero-point Energies -2858.933292 Eh
Sum of electronic and thermal Energies -2858.891533 Eh
Sum of electronic and thermal Enthalpies -2858.890589 Eh
Sum of electronic and thermal Free Energies -2859.017451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9916 11.0342 4.4648 21.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.6852 -341.1827 -252.0022 90.6202 2.5862 10.5142

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