GENERAL INFO

Title: /AB-DB Cephalosporins - Cefquinome 0 Cephalosporins - Cefquinome 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499973
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H24N6O5S2
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: -2391.89549758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6500 19.7069 5.1281 23.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5059 -290.8641 -193.6341 25.5221 5.6950 2.9174

JOB |

Energies

Energy Value Units
SCF Done: -2391.89549758 Eh
Zero-point correction 0.463369 Eh
Thermal correction to Energy 0.496773 Eh
Thermal correction to Enthalpy 0.497717 Eh
Thermal correction to Gibbs Free Energy 0.393447 Eh
Sum of electronic and zero-point Energies -2391.432129 Eh
Sum of electronic and thermal Energies -2391.398725 Eh
Sum of electronic and thermal Enthalpies -2391.397781 Eh
Sum of electronic and thermal Free Energies -2391.502051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6499 19.7069 5.1281 23.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5059 -290.8641 -193.6340 25.5222 5.6950 2.9175

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