GENERAL INFO

Title: /AB-DB Penicillins - 6apa -1 Penicillins - 6apa -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500307
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C8H11N2O3S
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: -1044.98492603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2207 7.2390 0.6802 10.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0554 -114.5326 -95.0556 -18.0893 1.7090 -2.6195

JOB |

Energies

Energy Value Units
SCF Done: -1044.98492603 Eh
Zero-point correction 0.193122 Eh
Thermal correction to Energy 0.206983 Eh
Thermal correction to Enthalpy 0.207927 Eh
Thermal correction to Gibbs Free Energy 0.151843 Eh
Sum of electronic and zero-point Energies -1044.791804 Eh
Sum of electronic and thermal Energies -1044.777943 Eh
Sum of electronic and thermal Enthalpies -1044.776999 Eh
Sum of electronic and thermal Free Energies -1044.833083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2207 7.2390 0.6802 10.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0554 -114.5326 -95.0556 -18.0893 1.7090 -2.6195

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