GENERAL INFO

Title: /AB-DB Penicillins - Ticarcillin -2 Penicillins - Ticarcillin -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500356
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H14N2O6S2
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: -1937.56433675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9772 -1.8903 -0.0669 8.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.6872 -170.4481 -195.3386 -12.5917 -42.6238 2.6910

JOB |

Energies

Energy Value Units
SCF Done: -1937.56433675 Eh
Zero-point correction 0.280426 Eh
Thermal correction to Energy 0.303982 Eh
Thermal correction to Enthalpy 0.304927 Eh
Thermal correction to Gibbs Free Energy 0.223636 Eh
Sum of electronic and zero-point Energies -1937.283911 Eh
Sum of electronic and thermal Energies -1937.260354 Eh
Sum of electronic and thermal Enthalpies -1937.259410 Eh
Sum of electronic and thermal Free Energies -1937.340701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9772 -1.8903 -0.0670 8.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.6872 -170.4481 -195.3386 -12.5918 -42.6238 2.6910

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