GENERAL INFO

Title: /AB-DB Penicillins - Sultamicillin 0 Penicillins - Sultamicillin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499883
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C25H30N4O9S2
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: -2663.13277000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0327 4.9080 -4.3374 6.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6809 -260.6344 -255.4681 2.0324 4.2843 -9.5864

JOB |

Energies

Energy Value Units
SCF Done: -2663.13277000 Eh
Zero-point correction 0.548863 Eh
Thermal correction to Energy 0.587919 Eh
Thermal correction to Enthalpy 0.588863 Eh
Thermal correction to Gibbs Free Energy 0.471026 Eh
Sum of electronic and zero-point Energies -2662.583907 Eh
Sum of electronic and thermal Energies -2662.544851 Eh
Sum of electronic and thermal Enthalpies -2662.543907 Eh
Sum of electronic and thermal Free Energies -2662.661744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0327 4.9080 -4.3375 6.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6811 -260.6344 -255.4681 2.0323 4.2844 -9.5864

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