GENERAL INFO

Title: /AB-DB Penicillins - Carindacillin -1 Penicillins - Carindacillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500669
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C26H25N2O6S
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: -1965.07419573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.0497 13.9949 -9.5779 33.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.1321 -242.4300 -227.7017 -86.2016 26.8683 14.3725

JOB |

Energies

Energy Value Units
SCF Done: -1965.07419573 Eh
Zero-point correction 0.471258 Eh
Thermal correction to Energy 0.503043 Eh
Thermal correction to Enthalpy 0.503987 Eh
Thermal correction to Gibbs Free Energy 0.401255 Eh
Sum of electronic and zero-point Energies -1964.602938 Eh
Sum of electronic and thermal Energies -1964.571152 Eh
Sum of electronic and thermal Enthalpies -1964.570208 Eh
Sum of electronic and thermal Free Energies -1964.672940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.0497 13.9949 -9.5779 33.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.1322 -242.4301 -227.7017 -86.2016 26.8684 14.3726

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