GENERAL INFO

Title: /AB-DB Penicillins - Epicillin 0 Penicillins - Epicillin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500414
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H21N3O4S
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1485.69939438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.4295 19.7833 -14.5097 39.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8550 -148.7106 -164.3178 -5.5373 -33.1317 23.0536

JOB |

Energies

Energy Value Units
SCF Done: -1485.69939438 Eh
Zero-point correction 0.366692 Eh
Thermal correction to Energy 0.390152 Eh
Thermal correction to Enthalpy 0.391096 Eh
Thermal correction to Gibbs Free Energy 0.311400 Eh
Sum of electronic and zero-point Energies -1485.332702 Eh
Sum of electronic and thermal Energies -1485.309243 Eh
Sum of electronic and thermal Enthalpies -1485.308299 Eh
Sum of electronic and thermal Free Energies -1485.387995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.4295 19.7833 -14.5097 39.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8550 -148.7106 -164.3177 -5.5374 -33.1317 23.0536

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