GENERAL INFO

Title: /AB-DB Cephalosporins - Cefozopran 0 Cephalosporins - Cefozopran 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500568
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H17N9O5S2
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: -2399.44952117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1687 -22.6803 -3.4692 26.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3486 -216.4588 -215.1271 -22.8162 21.5199 22.6665

JOB |

Energies

Energy Value Units
SCF Done: -2399.44952117 Eh
Zero-point correction 0.374567 Eh
Thermal correction to Energy 0.406501 Eh
Thermal correction to Enthalpy 0.407445 Eh
Thermal correction to Gibbs Free Energy 0.305452 Eh
Sum of electronic and zero-point Energies -2399.074954 Eh
Sum of electronic and thermal Energies -2399.043020 Eh
Sum of electronic and thermal Enthalpies -2399.042076 Eh
Sum of electronic and thermal Free Energies -2399.144069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1687 -22.6803 -3.4692 26.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3487 -216.4589 -215.1271 -22.8162 21.5198 22.6664

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