GENERAL INFO

Title: /AB-DB Carbapenems - Olivanic_acid 0 Carbapenems - Olivanic_acid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499998
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H14N2O4S
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: -1236.14118199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1931 -23.4868 -15.1945 37.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0864 -104.6999 -168.1669 -46.4063 -6.9208 -33.3055

JOB |

Energies

Energy Value Units
SCF Done: -1236.14118199 Eh
Zero-point correction 0.250256 Eh
Thermal correction to Energy 0.268999 Eh
Thermal correction to Enthalpy 0.269943 Eh
Thermal correction to Gibbs Free Energy 0.201492 Eh
Sum of electronic and zero-point Energies -1235.890926 Eh
Sum of electronic and thermal Energies -1235.872183 Eh
Sum of electronic and thermal Enthalpies -1235.871239 Eh
Sum of electronic and thermal Free Energies -1235.939690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1931 -23.4868 -15.1945 37.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0864 -104.6999 -168.1669 -46.4063 -6.9207 -33.3055

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