GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Durlobactam -1 Beta lactamase inhibitors - Durlobactam -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500604
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C8H10N3O6S
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: -1324.73431020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0268 1.5823 4.7787 17.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9821 -111.0312 -116.7489 -5.3559 3.4830 6.9778

JOB |

Energies

Energy Value Units
SCF Done: -1324.73431020 Eh
Zero-point correction 0.201589 Eh
Thermal correction to Energy 0.217841 Eh
Thermal correction to Enthalpy 0.218785 Eh
Thermal correction to Gibbs Free Energy 0.156584 Eh
Sum of electronic and zero-point Energies -1324.532722 Eh
Sum of electronic and thermal Energies -1324.516469 Eh
Sum of electronic and thermal Enthalpies -1324.515525 Eh
Sum of electronic and thermal Free Energies -1324.577726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0268 1.5823 4.7787 17.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9821 -111.0312 -116.7489 -5.3559 3.4830 6.9778

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