GENERAL INFO

Title: /AB-DB Penicillins - Azidocillin -1 Penicillins - Azidocillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500664
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H16N5O4S
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: -1592.29088408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.4104 10.3661 -3.7960 24.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.6843 -174.3557 -162.2220 -9.6944 20.2529 2.9806

JOB |

Energies

Energy Value Units
SCF Done: -1592.29088408 Eh
Zero-point correction 0.315707 Eh
Thermal correction to Energy 0.339914 Eh
Thermal correction to Enthalpy 0.340858 Eh
Thermal correction to Gibbs Free Energy 0.257421 Eh
Sum of electronic and zero-point Energies -1591.975177 Eh
Sum of electronic and thermal Energies -1591.950971 Eh
Sum of electronic and thermal Enthalpies -1591.950026 Eh
Sum of electronic and thermal Free Energies -1592.033463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.4105 10.3661 -3.7960 24.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.6841 -174.3557 -162.2219 -9.6945 20.2529 2.9807

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