GENERAL INFO

Title: /AB-DB Cephalosporins - Cefotiam 0 Cephalosporins - Cefotiam 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500026
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H23N9O4S3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2687.97997873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.5517 -29.2819 1.6724 42.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3109 -205.1256 -239.6344 71.5433 -84.5154 -70.4749

JOB |

Energies

Energy Value Units
SCF Done: -2687.97997873 Eh
Zero-point correction 0.437009 Eh
Thermal correction to Energy 0.470671 Eh
Thermal correction to Enthalpy 0.471616 Eh
Thermal correction to Gibbs Free Energy 0.365046 Eh
Sum of electronic and zero-point Energies -2687.542970 Eh
Sum of electronic and thermal Energies -2687.509307 Eh
Sum of electronic and thermal Enthalpies -2687.508363 Eh
Sum of electronic and thermal Free Energies -2687.614933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.5517 -29.2819 1.6725 42.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3109 -205.1256 -239.6345 71.5433 -84.5154 -70.4749

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