GENERAL INFO

Title: /AB-DB Carbapenems - Ertapenem -1 Carbapenems - Ertapenem -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499846
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H24N3O7S
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: -1941.98042657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9895 -23.4498 -26.2917 37.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-653.8382 -238.5719 -241.2943 -108.2351 66.6905 -10.2540

JOB |

Energies

Energy Value Units
SCF Done: -1941.98042657 Eh
Zero-point correction 0.449293 Eh
Thermal correction to Energy 0.480557 Eh
Thermal correction to Enthalpy 0.481501 Eh
Thermal correction to Gibbs Free Energy 0.382165 Eh
Sum of electronic and zero-point Energies -1941.531134 Eh
Sum of electronic and thermal Energies -1941.499870 Eh
Sum of electronic and thermal Enthalpies -1941.498926 Eh
Sum of electronic and thermal Free Energies -1941.598262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9895 -23.4498 -26.2917 37.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-653.8380 -238.5719 -241.2943 -108.2350 66.6905 -10.2540

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