GENERAL INFO

Title: /AB-DB Penicillins - Oxacillin -1 Penicillins - Oxacillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500735
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H18N3O5S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1673.57667989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7990 5.8217 3.2426 19.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.7158 -176.7410 -170.6086 17.6050 17.5112 -0.0489

JOB |

Energies

Energy Value Units
SCF Done: -1673.57667989 Eh
Zero-point correction 0.350177 Eh
Thermal correction to Energy 0.375852 Eh
Thermal correction to Enthalpy 0.376796 Eh
Thermal correction to Gibbs Free Energy 0.291768 Eh
Sum of electronic and zero-point Energies -1673.226503 Eh
Sum of electronic and thermal Energies -1673.200828 Eh
Sum of electronic and thermal Enthalpies -1673.199884 Eh
Sum of electronic and thermal Free Energies -1673.284912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7990 5.8217 3.2426 19.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.7158 -176.7410 -170.6086 17.6050 17.5112 -0.0489

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