GENERAL INFO

Title: /AB-DB Cephalosporins - Cephalexin 0 Cephalosporins - Cephalexin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500554
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H17N3O4S
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: -1483.30246847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.0802 -1.0684 1.4620 40.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5259 -125.3289 -138.6479 -53.1935 -35.3934 6.2648

JOB |

Energies

Energy Value Units
SCF Done: -1483.30246847 Eh
Zero-point correction 0.322117 Eh
Thermal correction to Energy 0.344389 Eh
Thermal correction to Enthalpy 0.345333 Eh
Thermal correction to Gibbs Free Energy 0.268057 Eh
Sum of electronic and zero-point Energies -1482.980352 Eh
Sum of electronic and thermal Energies -1482.958079 Eh
Sum of electronic and thermal Enthalpies -1482.957135 Eh
Sum of electronic and thermal Free Energies -1483.034412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.0802 -1.0684 1.4619 40.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5258 -125.3289 -138.6478 -53.1934 -35.3934 6.2648

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