GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Zidebactam 0 Beta lactamase inhibitors - Zidebactam 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500154
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H21N5O7S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1706.50229500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-61.4991 1.3602 -4.4071 61.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1644 -163.3125 -154.4044 41.4503 9.1324 3.4176

JOB |

Energies

Energy Value Units
SCF Done: -1706.50229500 Eh
Zero-point correction 0.380781 Eh
Thermal correction to Energy 0.404673 Eh
Thermal correction to Enthalpy 0.405617 Eh
Thermal correction to Gibbs Free Energy 0.323900 Eh
Sum of electronic and zero-point Energies -1706.121514 Eh
Sum of electronic and thermal Energies -1706.097622 Eh
Sum of electronic and thermal Enthalpies -1706.096678 Eh
Sum of electronic and thermal Free Energies -1706.178395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-61.4991 1.3602 -4.4071 61.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1644 -163.3126 -154.4044 41.4504 9.1324 3.4176

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