GENERAL INFO

Title: /AB-DB Efflux pumps inhibitors - MBX2319 0 Efflux pumps inhibitors - MBX2319 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500560
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H27N3O2S
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: -1605.63031590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5026 -0.8918 -4.8920 6.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7037 -160.9293 -191.3935 -15.5152 10.1813 3.1908

JOB |

Energies

Energy Value Units
SCF Done: -1605.63031590 Eh
Zero-point correction 0.465718 Eh
Thermal correction to Energy 0.492964 Eh
Thermal correction to Enthalpy 0.493908 Eh
Thermal correction to Gibbs Free Energy 0.404311 Eh
Sum of electronic and zero-point Energies -1605.164598 Eh
Sum of electronic and thermal Energies -1605.137352 Eh
Sum of electronic and thermal Enthalpies -1605.136408 Eh
Sum of electronic and thermal Free Energies -1605.226005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5026 -0.8918 -4.8920 6.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7037 -160.9293 -191.3935 -15.5152 10.1812 3.1907

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