GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Sulbactam -1 Beta lactamase inhibitors - Sulbactam -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500496
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C8H10NO5S
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: -1140.02654857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9641 -0.3251 1.9300 9.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1823 -106.3243 -100.5115 -8.6748 -8.5336 5.9342

JOB |

Energies

Energy Value Units
SCF Done: -1140.02654857 Eh
Zero-point correction 0.184356 Eh
Thermal correction to Energy 0.198542 Eh
Thermal correction to Enthalpy 0.199486 Eh
Thermal correction to Gibbs Free Energy 0.143210 Eh
Sum of electronic and zero-point Energies -1139.842193 Eh
Sum of electronic and thermal Energies -1139.828007 Eh
Sum of electronic and thermal Enthalpies -1139.827063 Eh
Sum of electronic and thermal Free Energies -1139.883339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9641 -0.3251 1.9300 9.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1822 -106.3242 -100.5115 -8.6748 -8.5336 5.9342

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