GENERAL INFO

Title: /AB-DB Carbapenems - Imipenem 0 Carbapenems - Imipenem 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500156
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H17N3O4S
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: -1330.87732473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9644 -9.0048 15.4879 18.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7003 -126.4807 -130.0029 14.3886 -23.7174 8.9490

JOB |

Energies

Energy Value Units
SCF Done: -1330.87732473 Eh
Zero-point correction 0.295356 Eh
Thermal correction to Energy 0.315833 Eh
Thermal correction to Enthalpy 0.316777 Eh
Thermal correction to Gibbs Free Energy 0.244688 Eh
Sum of electronic and zero-point Energies -1330.581968 Eh
Sum of electronic and thermal Energies -1330.561492 Eh
Sum of electronic and thermal Enthalpies -1330.560548 Eh
Sum of electronic and thermal Free Energies -1330.632637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9644 -9.0048 15.4879 18.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7003 -126.4808 -130.0030 14.3886 -23.7174 8.9489

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