GENERAL INFO

Title: /AB-DB Cephalosporins - Cefcapene -1 Cephalosporins - Cefcapene -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500024
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H18N5O6S2
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: -2180.32139754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3108 -14.5934 2.4186 24.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9498 -222.8474 -187.0273 -36.4222 47.2905 -11.6814

JOB |

Energies

Energy Value Units
SCF Done: -2180.32139754 Eh
Zero-point correction 0.354761 Eh
Thermal correction to Energy 0.384923 Eh
Thermal correction to Enthalpy 0.385867 Eh
Thermal correction to Gibbs Free Energy 0.287267 Eh
Sum of electronic and zero-point Energies -2179.966637 Eh
Sum of electronic and thermal Energies -2179.936475 Eh
Sum of electronic and thermal Enthalpies -2179.935531 Eh
Sum of electronic and thermal Free Energies -2180.034130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3108 -14.5934 2.4186 24.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9498 -222.8474 -187.0273 -36.4222 47.2905 -11.6814

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