GENERAL INFO

Title: /AB-DB Oxacephem - Flomoxef -1 Oxacephem - Flomoxef -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500460
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H17F2N6O7S2
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: -2433.04620759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6500 -15.0507 -2.6797 15.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9443 -279.4600 -199.7564 -39.9334 -45.7860 -33.1071

JOB |

Energies

Energy Value Units
SCF Done: -2433.04620759 Eh
Zero-point correction 0.349020 Eh
Thermal correction to Energy 0.380894 Eh
Thermal correction to Enthalpy 0.381838 Eh
Thermal correction to Gibbs Free Energy 0.279383 Eh
Sum of electronic and zero-point Energies -2432.697188 Eh
Sum of electronic and thermal Energies -2432.665314 Eh
Sum of electronic and thermal Enthalpies -2432.664370 Eh
Sum of electronic and thermal Free Energies -2432.766824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6500 -15.0507 -2.6797 15.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9443 -279.4600 -199.7564 -39.9334 -45.7860 -33.1071

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