GENERAL INFO

Title: /AB-DB Penicillins - Piperacillin -1 Penicillins - Piperacillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499812
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H26N5O7S
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: -2090.88046597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.9424 14.9230 5.7941 35.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.6729 -250.3440 -229.4263 84.0089 -36.2280 -11.5971

JOB |

Energies

Energy Value Units
SCF Done: -2090.88046597 Eh
Zero-point correction 0.486788 Eh
Thermal correction to Energy 0.521192 Eh
Thermal correction to Enthalpy 0.522136 Eh
Thermal correction to Gibbs Free Energy 0.413495 Eh
Sum of electronic and zero-point Energies -2090.393678 Eh
Sum of electronic and thermal Energies -2090.359274 Eh
Sum of electronic and thermal Enthalpies -2090.358330 Eh
Sum of electronic and thermal Free Energies -2090.466971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.9424 14.9230 5.7940 35.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.6730 -250.3440 -229.4263 84.0090 -36.2279 -11.5971

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