GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Nacubactam 0 Beta lactamase inhibitors - Nacubactam 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500150
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C9H16N4O7S
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: -1496.23729804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
54.3648 8.3097 -9.4163 55.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4162 -120.5479 -131.4416 67.4284 -29.2982 -8.1015

JOB |

Energies

Energy Value Units
SCF Done: -1496.23729804 Eh
Zero-point correction 0.292115 Eh
Thermal correction to Energy 0.312258 Eh
Thermal correction to Enthalpy 0.313202 Eh
Thermal correction to Gibbs Free Energy 0.241104 Eh
Sum of electronic and zero-point Energies -1495.945183 Eh
Sum of electronic and thermal Energies -1495.925040 Eh
Sum of electronic and thermal Enthalpies -1495.924096 Eh
Sum of electronic and thermal Free Energies -1495.996194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
54.3648 8.3097 -9.4163 55.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4162 -120.5479 -131.4416 67.4284 -29.2982 -8.1015

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