GENERAL INFO

Title: /AB-DB Cephalosporins - Cefsulodin -1 Cephalosporins - Cefsulodin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500346
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H19N4O8S2
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: -2467.10847035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-44.0070 28.0387 -9.1399 52.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.9782 -272.0715 -220.7708 -33.7560 -10.6905 -2.6267

JOB |

Energies

Energy Value Units
SCF Done: -2467.10847035 Eh
Zero-point correction 0.403098 Eh
Thermal correction to Energy 0.435576 Eh
Thermal correction to Enthalpy 0.436520 Eh
Thermal correction to Gibbs Free Energy 0.333823 Eh
Sum of electronic and zero-point Energies -2466.705373 Eh
Sum of electronic and thermal Energies -2466.672894 Eh
Sum of electronic and thermal Enthalpies -2466.671950 Eh
Sum of electronic and thermal Free Energies -2466.774648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-44.0071 28.0387 -9.1399 52.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.9782 -272.0716 -220.7708 -33.7560 -10.6906 -2.6267

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