GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Clavulanic_acid -1 Beta lactamase inhibitors - Clavulanic_acid -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499894
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C8H8NO5
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: -740.642422913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4110 9.4686 0.5273 9.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6634 -117.4924 -86.6505 12.0997 7.3649 11.6551

JOB |

Energies

Energy Value Units
SCF Done: -740.642422913 Eh
Zero-point correction 0.160384 Eh
Thermal correction to Energy 0.173101 Eh
Thermal correction to Enthalpy 0.174045 Eh
Thermal correction to Gibbs Free Energy 0.119436 Eh
Sum of electronic and zero-point Energies -740.482039 Eh
Sum of electronic and thermal Energies -740.469322 Eh
Sum of electronic and thermal Enthalpies -740.468377 Eh
Sum of electronic and thermal Free Energies -740.522987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4110 9.4686 0.5273 9.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6634 -117.4925 -86.6505 12.0997 7.3649 11.6551

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