GENERAL INFO

Title: /AB-DB Cephalosporins - Cefiderocol -1 Cephalosporins - Cefiderocol -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500192
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C30H33ClN7O10S2
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: -3555.27875734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.2151 31.1852 -32.6357 52.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.5116 -430.5211 -287.7521 68.5971 -18.6424 64.7592

JOB |

Energies

Energy Value Units
SCF Done: -3555.27875734 Eh
Zero-point correction 0.633346 Eh
Thermal correction to Energy 0.682665 Eh
Thermal correction to Enthalpy 0.683610 Eh
Thermal correction to Gibbs Free Energy 0.542683 Eh
Sum of electronic and zero-point Energies -3554.645412 Eh
Sum of electronic and thermal Energies -3554.596092 Eh
Sum of electronic and thermal Enthalpies -3554.595148 Eh
Sum of electronic and thermal Free Energies -3554.736075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.2151 31.1852 -32.6357 52.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.5115 -430.5212 -287.7522 68.5971 -18.6425 64.7592

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