GENERAL INFO

Title: /AB-DB Cephalosporins - Cefovecin -1 Cephalosporins - Cefovecin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500671
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H18N5O6S2
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: -2180.21960198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7735 3.4377 -13.9764 19.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2150 -180.4208 -222.2924 -26.9327 -49.0159 5.4794

JOB |

Energies

Energy Value Units
SCF Done: -2180.21960198 Eh
Zero-point correction 0.355466 Eh
Thermal correction to Energy 0.384528 Eh
Thermal correction to Enthalpy 0.385472 Eh
Thermal correction to Gibbs Free Energy 0.290634 Eh
Sum of electronic and zero-point Energies -2179.864136 Eh
Sum of electronic and thermal Energies -2179.835074 Eh
Sum of electronic and thermal Enthalpies -2179.834130 Eh
Sum of electronic and thermal Free Energies -2179.928968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7735 3.4377 -13.9763 19.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2150 -180.4208 -222.2923 -26.9328 -49.0159 5.4794

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