GENERAL INFO

Title: /AB-DB Efflux pumps inhibitors - D13-9001 -1 Efflux pumps inhibitors - D13-9001 -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500348
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C31H39N11O6S
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 2

JOB |

Energies

Energy Value Units
SCF Done: -2656.77373866 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.0117 -28.3599 -2.7807 41.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-762.6638 -269.2878 -301.0384 144.1864 -31.2607 18.2106

JOB |

Energies

Energy Value Units
SCF Done: -2656.77373866 Eh
Zero-point correction 0.709618 Eh
Thermal correction to Energy 0.756379 Eh
Thermal correction to Enthalpy 0.757323 Eh
Thermal correction to Gibbs Free Energy 0.624365 Eh
Sum of electronic and zero-point Energies -2656.064121 Eh
Sum of electronic and thermal Energies -2656.017359 Eh
Sum of electronic and thermal Enthalpies -2656.016415 Eh
Sum of electronic and thermal Free Energies -2656.149373 Eh

Spin

S^2

S**2 before annihilation = 0.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.0117 -28.3599 -2.7807 41.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-762.6638 -269.2878 -301.0385 144.1864 -31.2608 18.2107

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