GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Thienamycin 0 Beta lactamase inhibitors - Thienamycin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499896
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H16N2O4S
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: -1237.38092808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.9617 -30.4570 5.1497 39.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
7.6471 -148.0250 -108.4647 -72.7977 2.6789 1.1838

JOB |

Energies

Energy Value Units
SCF Done: -1237.38092808 Eh
Zero-point correction 0.275255 Eh
Thermal correction to Energy 0.294197 Eh
Thermal correction to Enthalpy 0.295142 Eh
Thermal correction to Gibbs Free Energy 0.226816 Eh
Sum of electronic and zero-point Energies -1237.105673 Eh
Sum of electronic and thermal Energies -1237.086731 Eh
Sum of electronic and thermal Enthalpies -1237.085787 Eh
Sum of electronic and thermal Free Energies -1237.154112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.9617 -30.4570 5.1497 39.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
7.6471 -148.0250 -108.4647 -72.7977 2.6789 1.1838

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