GENERAL INFO

Title: /AB-DB Penicillins - Sulbenicillin -2 Penicillins - Sulbenicillin -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500311
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H16N2O7S2
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: -2052.07495402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0669 2.4904 4.6721 14.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.3873 -195.2979 -206.3349 33.1640 -40.7409 4.3128

JOB |

Energies

Energy Value Units
SCF Done: -2052.07495402 Eh
Zero-point correction 0.315454 Eh
Thermal correction to Energy 0.340564 Eh
Thermal correction to Enthalpy 0.341509 Eh
Thermal correction to Gibbs Free Energy 0.257382 Eh
Sum of electronic and zero-point Energies -2051.759500 Eh
Sum of electronic and thermal Energies -2051.734390 Eh
Sum of electronic and thermal Enthalpies -2051.733445 Eh
Sum of electronic and thermal Free Energies -2051.817572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0669 2.4904 4.6721 14.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.3874 -195.2979 -206.3349 33.1640 -40.7408 4.3128

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