GENERAL INFO

Title: /AB-DB Oxazolidinones - Sutezolid 0 Oxazolidinones - Sutezolid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500056
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H20FN3O3S
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: -1509.78137354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4664 -2.9180 -0.3374 3.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1639 -158.8992 -140.6049 17.7597 4.6716 11.8539

JOB |

Energies

Energy Value Units
SCF Done: -1509.78137354 Eh
Zero-point correction 0.355114 Eh
Thermal correction to Energy 0.377909 Eh
Thermal correction to Enthalpy 0.378853 Eh
Thermal correction to Gibbs Free Energy 0.298558 Eh
Sum of electronic and zero-point Energies -1509.426259 Eh
Sum of electronic and thermal Energies -1509.403464 Eh
Sum of electronic and thermal Enthalpies -1509.402520 Eh
Sum of electronic and thermal Free Energies -1509.482816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4664 -2.9180 -0.3374 3.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1638 -158.8992 -140.6049 17.7597 4.6716 11.8539

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