GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Enmetazobactam 0 Beta lactamase inhibitors - Enmetazobactam 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499940
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H14N4O5S
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: -1420.81619715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3140 1.9106 10.2070 22.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2751 -139.8727 -155.9478 22.9089 -1.8946 -16.3229

JOB |

Energies

Energy Value Units
SCF Done: -1420.81619715 Eh
Zero-point correction 0.266152 Eh
Thermal correction to Energy 0.285647 Eh
Thermal correction to Enthalpy 0.286591 Eh
Thermal correction to Gibbs Free Energy 0.217005 Eh
Sum of electronic and zero-point Energies -1420.550045 Eh
Sum of electronic and thermal Energies -1420.530550 Eh
Sum of electronic and thermal Enthalpies -1420.529606 Eh
Sum of electronic and thermal Free Energies -1420.599192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3140 1.9106 10.2070 22.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2751 -139.8728 -155.9478 22.9089 -1.8946 -16.3229

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