GENERAL INFO

Title: /AB-DB Efflux pumps inhibitors - MBX2931 +1 Efflux pumps inhibitors - MBX2931 +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500750
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C28H39N4O4S
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: -2008.42546618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9848 16.9379 10.3577 19.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0725 -230.2718 -199.8752 0.2838 -3.2707 -5.7894

JOB |

Energies

Energy Value Units
SCF Done: -2008.42546618 Eh
Zero-point correction 0.647800 Eh
Thermal correction to Energy 0.685864 Eh
Thermal correction to Enthalpy 0.686808 Eh
Thermal correction to Gibbs Free Energy 0.572548 Eh
Sum of electronic and zero-point Energies -2007.777666 Eh
Sum of electronic and thermal Energies -2007.739602 Eh
Sum of electronic and thermal Enthalpies -2007.738658 Eh
Sum of electronic and thermal Free Energies -2007.852918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9848 16.9379 10.3577 19.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0726 -230.2719 -199.8752 0.2838 -3.2708 -5.7895

Report data Creative Commons License
This HTML file Creative Commons License