GENERAL INFO

Title: /AB-DB Efflux pumps inhibitors - PAbN +2 Efflux pumps inhibitors - PAbN +2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500398
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C25H32N6O2
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -1450.75541876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.4878 7.2967 -0.9704 33.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3726 8.6080 -178.2282 90.9967 8.7243 -27.9330

JOB |

Energies

Energy Value Units
SCF Done: -1450.75541876 Eh
Zero-point correction 0.556608 Eh
Thermal correction to Energy 0.588824 Eh
Thermal correction to Enthalpy 0.589768 Eh
Thermal correction to Gibbs Free Energy 0.488192 Eh
Sum of electronic and zero-point Energies -1450.198811 Eh
Sum of electronic and thermal Energies -1450.166595 Eh
Sum of electronic and thermal Enthalpies -1450.165650 Eh
Sum of electronic and thermal Free Energies -1450.267226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.4878 7.2967 -0.9703 33.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3725 8.6080 -178.2282 90.9966 8.7243 -27.9331

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