GENERAL INFO

Title: /AB-DB Cephalosporins - Cefoxitin -1 Cephalosporins - Cefoxitin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499944
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H16N3O7S2
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: -2106.70008440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5460 5.9209 -19.6680 21.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5921 -172.5146 -215.7274 -37.7378 15.6418 -4.2926

JOB |

Energies

Energy Value Units
SCF Done: -2106.70008440 Eh
Zero-point correction 0.319620 Eh
Thermal correction to Energy 0.347527 Eh
Thermal correction to Enthalpy 0.348471 Eh
Thermal correction to Gibbs Free Energy 0.255337 Eh
Sum of electronic and zero-point Energies -2106.380465 Eh
Sum of electronic and thermal Energies -2106.352558 Eh
Sum of electronic and thermal Enthalpies -2106.351614 Eh
Sum of electronic and thermal Free Energies -2106.444747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5460 5.9209 -19.6680 21.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5921 -172.5146 -215.7274 -37.7377 15.6418 -4.2926

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