GENERAL INFO

Title: /AB-DB Cephalosporins - Cefmenoxime -1 Cephalosporins - Cefmenoxime -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500446
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H16N9O5S3
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: -2682.84797846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0378 -10.4240 -9.4027 15.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6830 -178.9391 -278.2489 -10.6024 -3.5700 -32.3372

JOB |

Energies

Energy Value Units
SCF Done: -2682.84797846 Eh
Zero-point correction 0.343318 Eh
Thermal correction to Energy 0.375708 Eh
Thermal correction to Enthalpy 0.376652 Eh
Thermal correction to Gibbs Free Energy 0.272611 Eh
Sum of electronic and zero-point Energies -2682.504660 Eh
Sum of electronic and thermal Energies -2682.472270 Eh
Sum of electronic and thermal Enthalpies -2682.471326 Eh
Sum of electronic and thermal Free Energies -2682.575368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0378 -10.4240 -9.4027 15.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6830 -178.9391 -278.2489 -10.6024 -3.5700 -32.3372

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