GENERAL INFO

Title: /AB-DB Penicillins - Carbenicillin -2 Penicillins - Carbenicillin -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500255
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H16N2O6S
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -1616.81040056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4424 9.3290 1.6688 14.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.3153 -174.4187 -201.5972 -32.5344 44.1505 1.8407

JOB |

Energies

Energy Value Units
SCF Done: -1616.81040056 Eh
Zero-point correction 0.313871 Eh
Thermal correction to Energy 0.337811 Eh
Thermal correction to Enthalpy 0.338755 Eh
Thermal correction to Gibbs Free Energy 0.255907 Eh
Sum of electronic and zero-point Energies -1616.496530 Eh
Sum of electronic and thermal Energies -1616.472590 Eh
Sum of electronic and thermal Enthalpies -1616.471646 Eh
Sum of electronic and thermal Free Energies -1616.554494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4424 9.3290 1.6688 14.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.3153 -174.4187 -201.5972 -32.5344 44.1505 1.8407

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