GENERAL INFO

Title: /AB-DB Efflux pumps inhibitors - Chlorpromazine +1 Efflux pumps inhibitors - Chlorpromazine +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499798
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H20ClN2S
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: -1627.62600373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2046 -12.6197 2.4104 18.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3940 -90.1658 -122.1121 -31.1602 1.0021 -7.2439

JOB |

Energies

Energy Value Units
SCF Done: -1627.62600373 Eh
Zero-point correction 0.343882 Eh
Thermal correction to Energy 0.363273 Eh
Thermal correction to Enthalpy 0.364217 Eh
Thermal correction to Gibbs Free Energy 0.295116 Eh
Sum of electronic and zero-point Energies -1627.282122 Eh
Sum of electronic and thermal Energies -1627.262731 Eh
Sum of electronic and thermal Enthalpies -1627.261786 Eh
Sum of electronic and thermal Free Energies -1627.330888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2046 -12.6197 2.4104 18.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3940 -90.1658 -122.1121 -31.1602 1.0021 -7.2439

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