GENERAL INFO

Title: /AB-DB Carbapenems - Panipenem 0 Carbapenems - Panipenem 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500092
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H21N3O4S
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: -1447.59966168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.4770 16.0658 1.7728 28.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3210 -170.1061 -143.1013 -9.6400 14.3017 2.9201

JOB |

Energies

Energy Value Units
SCF Done: -1447.59966168 Eh
Zero-point correction 0.358757 Eh
Thermal correction to Energy 0.382496 Eh
Thermal correction to Enthalpy 0.383440 Eh
Thermal correction to Gibbs Free Energy 0.303131 Eh
Sum of electronic and zero-point Energies -1447.240905 Eh
Sum of electronic and thermal Energies -1447.217166 Eh
Sum of electronic and thermal Enthalpies -1447.216222 Eh
Sum of electronic and thermal Free Energies -1447.296531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.4770 16.0659 1.7728 28.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3210 -170.1062 -143.1013 -9.6400 14.3017 2.9201

Report data Creative Commons License
This HTML file Creative Commons License