GENERAL INFO

Title: /AB-DB Monobactams - Bal19764 -1 Monobactams - Bal19764 -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500610
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H15N6O9S2
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: -2382.56343657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0526 -13.2638 -28.9305 34.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0629 -347.4803 -362.4023 21.8781 31.2557 -137.7091

JOB |

Energies

Energy Value Units
SCF Done: -2382.56343657 Eh
Zero-point correction 0.327416 Eh
Thermal correction to Energy 0.357663 Eh
Thermal correction to Enthalpy 0.358607 Eh
Thermal correction to Gibbs Free Energy 0.261103 Eh
Sum of electronic and zero-point Energies -2382.236020 Eh
Sum of electronic and thermal Energies -2382.205774 Eh
Sum of electronic and thermal Enthalpies -2382.204829 Eh
Sum of electronic and thermal Free Energies -2382.302334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0527 -13.2638 -28.9305 34.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0630 -347.4804 -362.4024 21.8779 31.2557 -137.7091

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