GENERAL INFO

Title: /AB-DB Carbapenems - Ritipenem -1 Carbapenems - Ritipenem -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500093
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C10H11N2O6S
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: -1346.88107982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9944 -14.4445 -2.7391 15.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2010 -166.7733 -112.2439 -7.1450 -26.9993 -3.5467

JOB |

Energies

Energy Value Units
SCF Done: -1346.88107982 Eh
Zero-point correction 0.216730 Eh
Thermal correction to Energy 0.235953 Eh
Thermal correction to Enthalpy 0.236897 Eh
Thermal correction to Gibbs Free Energy 0.165534 Eh
Sum of electronic and zero-point Energies -1346.664350 Eh
Sum of electronic and thermal Energies -1346.645127 Eh
Sum of electronic and thermal Enthalpies -1346.644183 Eh
Sum of electronic and thermal Free Energies -1346.715545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9944 -14.4445 -2.7391 15.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2010 -166.7733 -112.2439 -7.1450 -26.9993 -3.5467

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