GENERAL INFO

Title: /AB-DB Cephalosporins - Moxalactam -2 Cephalosporins - Moxalactam -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500028
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H18N6O9S
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2176.92742633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1309 -13.5393 5.4836 15.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.7654 -245.6271 -276.2440 -66.5364 19.7712 -37.5567

JOB |

Energies

Energy Value Units
SCF Done: -2176.92742633 Eh
Zero-point correction 0.386884 Eh
Thermal correction to Energy 0.420770 Eh
Thermal correction to Enthalpy 0.421714 Eh
Thermal correction to Gibbs Free Energy 0.313883 Eh
Sum of electronic and zero-point Energies -2176.540542 Eh
Sum of electronic and thermal Energies -2176.506657 Eh
Sum of electronic and thermal Enthalpies -2176.505712 Eh
Sum of electronic and thermal Free Energies -2176.613544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1309 -13.5393 5.4836 15.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.7653 -245.6271 -276.2440 -66.5364 19.7711 -37.5568

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