GENERAL INFO

Title: /AB-DB Cephalosporins - Cefpiramide -1 Cephalosporins - Cefpiramide -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499946
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C25H23N8O7S2
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: -2727.66106539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.2279 -10.8382 -3.9721 26.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7335 -339.1652 -226.4173 -69.7200 13.1852 -16.7264

JOB |

Energies

Energy Value Units
SCF Done: -2727.66106539 Eh
Zero-point correction 0.480469 Eh
Thermal correction to Energy 0.519583 Eh
Thermal correction to Enthalpy 0.520527 Eh
Thermal correction to Gibbs Free Energy 0.399971 Eh
Sum of electronic and zero-point Energies -2727.180597 Eh
Sum of electronic and thermal Energies -2727.141483 Eh
Sum of electronic and thermal Enthalpies -2727.140539 Eh
Sum of electronic and thermal Free Energies -2727.261094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.2279 -10.8382 -3.9721 26.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7337 -339.1651 -226.4173 -69.7200 13.1852 -16.7264

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