GENERAL INFO

Title: /AB-DB Efflux pumps inhibitors - MBX2931 0 Efflux pumps inhibitors - MBX2931 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499952
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C28H38N4O4S
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: -2007.96596842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5334 10.1345 2.7343 10.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6219 -245.4232 -212.1107 -2.6969 0.0212 4.3096

JOB |

Energies

Energy Value Units
SCF Done: -2007.96596842 Eh
Zero-point correction 0.631939 Eh
Thermal correction to Energy 0.670011 Eh
Thermal correction to Enthalpy 0.670955 Eh
Thermal correction to Gibbs Free Energy 0.555903 Eh
Sum of electronic and zero-point Energies -2007.334030 Eh
Sum of electronic and thermal Energies -2007.295958 Eh
Sum of electronic and thermal Enthalpies -2007.295014 Eh
Sum of electronic and thermal Free Energies -2007.410066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5334 10.1345 2.7343 10.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6219 -245.4233 -212.1107 -2.6969 0.0212 4.3096

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