GENERAL INFO

Title: /AB-DB Carbapenems - Doripenem 0 Carbapenems - Doripenem 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500744
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H24N4O6S2
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: -2052.71523011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.0982 -33.1073 -13.2193 45.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3897 -211.6669 -158.7454 -23.5440 38.6251 5.1415

JOB |

Energies

Energy Value Units
SCF Done: -2052.71523011 Eh
Zero-point correction 0.412036 Eh
Thermal correction to Energy 0.440437 Eh
Thermal correction to Enthalpy 0.441381 Eh
Thermal correction to Gibbs Free Energy 0.349181 Eh
Sum of electronic and zero-point Energies -2052.303194 Eh
Sum of electronic and thermal Energies -2052.274793 Eh
Sum of electronic and thermal Enthalpies -2052.273849 Eh
Sum of electronic and thermal Free Energies -2052.366049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.0982 -33.1073 -13.2193 45.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3897 -211.6669 -158.7454 -23.5440 38.6251 5.1415

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