GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Avibactam -1 Beta lactamase inhibitors - Avibactam -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500540
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C7H10N3O6S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1286.64963943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5298 -1.3893 4.0924 16.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7368 -116.2069 -107.8795 -12.6568 -8.7227 4.4233

JOB |

Energies

Energy Value Units
SCF Done: -1286.64963943 Eh
Zero-point correction 0.197937 Eh
Thermal correction to Energy 0.212989 Eh
Thermal correction to Enthalpy 0.213934 Eh
Thermal correction to Gibbs Free Energy 0.154338 Eh
Sum of electronic and zero-point Energies -1286.451702 Eh
Sum of electronic and thermal Energies -1286.436650 Eh
Sum of electronic and thermal Enthalpies -1286.435706 Eh
Sum of electronic and thermal Free Energies -1286.495301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5298 -1.3893 4.0924 16.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7368 -116.2069 -107.8795 -12.6568 -8.7227 4.4233

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