GENERAL INFO

Title: /AB-DB Cephalosporins - Cefteram pivoxil 0 Cephalosporins - Cefteram pivoxil 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500688
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H27N9O7S2
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: -2670.28217907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3162 0.6917 -0.1879 0.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3920 -254.7822 -247.4938 -7.2786 -6.8052 -1.4864

JOB |

Energies

Energy Value Units
SCF Done: -2670.28217907 Eh
Zero-point correction 0.510398 Eh
Thermal correction to Energy 0.551258 Eh
Thermal correction to Enthalpy 0.552202 Eh
Thermal correction to Gibbs Free Energy 0.426980 Eh
Sum of electronic and zero-point Energies -2669.771781 Eh
Sum of electronic and thermal Energies -2669.730921 Eh
Sum of electronic and thermal Enthalpies -2669.729977 Eh
Sum of electronic and thermal Free Energies -2669.855199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3162 0.6917 -0.1879 0.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3920 -254.7822 -247.4938 -7.2786 -6.8051 -1.4864

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