GENERAL INFO

Title: /AB-DB Carbapenems - Faropenem -1 Carbapenems - Faropenem -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500692
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H14NO5S
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: -1294.89143596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1680 -14.0790 3.1366 14.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0889 -168.8518 -119.8357 -8.9049 -2.8197 -6.8766

JOB |

Energies

Energy Value Units
SCF Done: -1294.89143596 Eh
Zero-point correction 0.254286 Eh
Thermal correction to Energy 0.272587 Eh
Thermal correction to Enthalpy 0.273531 Eh
Thermal correction to Gibbs Free Energy 0.206336 Eh
Sum of electronic and zero-point Energies -1294.637150 Eh
Sum of electronic and thermal Energies -1294.618849 Eh
Sum of electronic and thermal Enthalpies -1294.617905 Eh
Sum of electronic and thermal Free Energies -1294.685100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1680 -14.0790 3.1366 14.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0889 -168.8519 -119.8357 -8.9048 -2.8197 -6.8766

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