GENERAL INFO

Title: /AB-DB Penicillins - Hetacillin -1 Penicillins - Hetacillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500658
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H22N3O4S
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: -1600.79603766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.7466 7.6506 -7.2145 25.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7952 -155.5374 -175.6720 -7.9471 24.6138 -2.0083

JOB |

Energies

Energy Value Units
SCF Done: -1600.79603766 Eh
Zero-point correction 0.391940 Eh
Thermal correction to Energy 0.417223 Eh
Thermal correction to Enthalpy 0.418167 Eh
Thermal correction to Gibbs Free Energy 0.335244 Eh
Sum of electronic and zero-point Energies -1600.404098 Eh
Sum of electronic and thermal Energies -1600.378815 Eh
Sum of electronic and thermal Enthalpies -1600.377870 Eh
Sum of electronic and thermal Free Energies -1600.460794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.7466 7.6506 -7.2145 25.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7952 -155.5375 -175.6720 -7.9471 24.6138 -2.0083

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