GENERAL INFO

Title: /AB-DB Efflux pumps inhibitors - MBX3132 0 Efflux pumps inhibitors - MBX3132 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500301
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C27H34N4O3S
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: -1892.31019414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7820 4.2112 -1.4634 5.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9998 -240.3309 -222.9276 51.3529 18.3828 -9.1229

JOB |

Energies

Energy Value Units
SCF Done: -1892.31019414 Eh
Zero-point correction 0.575904 Eh
Thermal correction to Energy 0.610922 Eh
Thermal correction to Enthalpy 0.611866 Eh
Thermal correction to Gibbs Free Energy 0.504837 Eh
Sum of electronic and zero-point Energies -1891.734290 Eh
Sum of electronic and thermal Energies -1891.699272 Eh
Sum of electronic and thermal Enthalpies -1891.698328 Eh
Sum of electronic and thermal Free Energies -1891.805357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7820 4.2112 -1.4634 5.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9997 -240.3308 -222.9275 51.3528 18.3828 -9.1229

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