GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Vaborbactam -1 Beta lactamase inhibitors - Vaborbactam -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500436
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H15BNO5S
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: -1320.51739614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5276 -12.9275 -5.8505 27.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0504 -163.6603 -135.5154 -60.9584 -9.7737 -9.4919

JOB |

Energies

Energy Value Units
SCF Done: -1320.51739614 Eh
Zero-point correction 0.270662 Eh
Thermal correction to Energy 0.289794 Eh
Thermal correction to Enthalpy 0.290738 Eh
Thermal correction to Gibbs Free Energy 0.219620 Eh
Sum of electronic and zero-point Energies -1320.246734 Eh
Sum of electronic and thermal Energies -1320.227602 Eh
Sum of electronic and thermal Enthalpies -1320.226658 Eh
Sum of electronic and thermal Free Energies -1320.297776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5276 -12.9275 -5.8505 27.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0505 -163.6603 -135.5154 -60.9584 -9.7738 -9.4919

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