GENERAL INFO

Title: /AB-DB Beta-lactamase inhibitors - WCK-4234 -1 Beta-lactamase inhibitors - WCK-4234 -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500054
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C7H8N3O5S
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: -1210.17400474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8406 4.5077 -1.1924 13.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1122 -110.5305 -101.1013 -1.1749 -8.7076 -0.2748

JOB |

Energies

Energy Value Units
SCF Done: -1210.17400474 Eh
Zero-point correction 0.169485 Eh
Thermal correction to Energy 0.183067 Eh
Thermal correction to Enthalpy 0.184012 Eh
Thermal correction to Gibbs Free Energy 0.127998 Eh
Sum of electronic and zero-point Energies -1210.004520 Eh
Sum of electronic and thermal Energies -1209.990937 Eh
Sum of electronic and thermal Enthalpies -1209.989993 Eh
Sum of electronic and thermal Free Energies -1210.046007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8406 4.5077 -1.1924 13.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1122 -110.5305 -101.1013 -1.1749 -8.7076 -0.2748

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