GENERAL INFO

Title: /AB-DB Cephalosporins - Ceftizoxime -1 Cephalosporins - Ceftizoxime -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500498
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H12N5O5S2
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: -1948.95358126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7782 -13.0725 -29.8096 32.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7220 -179.1407 -404.9297 14.9074 -14.8213 -74.6518

JOB |

Energies

Energy Value Units
SCF Done: -1948.95358126 Eh
Zero-point correction 0.257815 Eh
Thermal correction to Energy 0.281939 Eh
Thermal correction to Enthalpy 0.282883 Eh
Thermal correction to Gibbs Free Energy 0.200213 Eh
Sum of electronic and zero-point Energies -1948.695766 Eh
Sum of electronic and thermal Energies -1948.671643 Eh
Sum of electronic and thermal Enthalpies -1948.670699 Eh
Sum of electronic and thermal Free Energies -1948.753368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7782 -13.0725 -29.8096 32.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7220 -179.1408 -404.9297 14.9074 -14.8213 -74.6519

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