GENERAL INFO

Title: /AB-DB Monobactams - Pirazmonam -2 Monobactams - Pirazmonam -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500249
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H22N10O12S2
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -3098.41318440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2369 -0.4445 -6.7963 16.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-558.0218 -415.5552 -335.9785 -52.6018 132.9939 10.7110

JOB |

Energies

Energy Value Units
SCF Done: -3098.41318440 Eh
Zero-point correction 0.481419 Eh
Thermal correction to Energy 0.525262 Eh
Thermal correction to Enthalpy 0.526206 Eh
Thermal correction to Gibbs Free Energy 0.395884 Eh
Sum of electronic and zero-point Energies -3097.931766 Eh
Sum of electronic and thermal Energies -3097.887923 Eh
Sum of electronic and thermal Enthalpies -3097.886979 Eh
Sum of electronic and thermal Free Energies -3098.017300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2370 -0.4445 -6.7963 16.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-558.0218 -415.5551 -335.9784 -52.6020 132.9941 10.7109

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