GENERAL INFO

Title: /AB-DB Cephalosporins - Cefminox -1 Cephalosporins - Cefminox -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500476
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H20N7O7S3
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: -2726.27109875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1783 8.6139 -13.9238 18.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.1951 -265.8327 -274.9292 87.5820 -44.1983 7.1504

JOB |

Energies

Energy Value Units
SCF Done: -2726.27109875 Eh
Zero-point correction 0.389604 Eh
Thermal correction to Energy 0.423177 Eh
Thermal correction to Enthalpy 0.424121 Eh
Thermal correction to Gibbs Free Energy 0.318913 Eh
Sum of electronic and zero-point Energies -2725.881495 Eh
Sum of electronic and thermal Energies -2725.847922 Eh
Sum of electronic and thermal Enthalpies -2725.846977 Eh
Sum of electronic and thermal Free Energies -2725.952186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1783 8.6139 -13.9238 18.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.1950 -265.8326 -274.9291 87.5820 -44.1983 7.1503

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