GENERAL INFO

Title: /AB-DB Carbapenems - Razupenem 0 Carbapenems - Razupenem 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500746
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H21N3O4S2
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: -1960.01488609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.8867 -3.7148 5.4743 34.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2341 -153.3141 -163.9529 -76.1241 -7.5796 -7.9439

JOB |

Energies

Energy Value Units
SCF Done: -1960.01488609 Eh
Zero-point correction 0.376076 Eh
Thermal correction to Energy 0.402724 Eh
Thermal correction to Enthalpy 0.403668 Eh
Thermal correction to Gibbs Free Energy 0.316185 Eh
Sum of electronic and zero-point Energies -1959.638810 Eh
Sum of electronic and thermal Energies -1959.612162 Eh
Sum of electronic and thermal Enthalpies -1959.611218 Eh
Sum of electronic and thermal Free Energies -1959.698701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.8867 -3.7148 5.4743 34.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2340 -153.3142 -163.9529 -76.1241 -7.5796 -7.9439

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