GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Bal29880 0 Beta lactamase inhibitors - Bal29880 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499844
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H20N6O6S
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: -1761.72880456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-50.4791 60.6080 -7.1859 79.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
861.6593 18.5976 -179.3176 -697.0522 -19.4596 95.4946

JOB |

Energies

Energy Value Units
SCF Done: -1761.72880456 Eh
Zero-point correction 0.379004 Eh
Thermal correction to Energy 0.405940 Eh
Thermal correction to Enthalpy 0.406884 Eh
Thermal correction to Gibbs Free Energy 0.317273 Eh
Sum of electronic and zero-point Energies -1761.349801 Eh
Sum of electronic and thermal Energies -1761.322865 Eh
Sum of electronic and thermal Enthalpies -1761.321921 Eh
Sum of electronic and thermal Free Energies -1761.411531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-50.4791 60.6080 -7.1859 79.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
861.6594 18.5976 -179.3175 -697.0522 -19.4596 95.4946

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