GENERAL INFO

Title: /AB-DB Oxazolidinones - Tedizolid 0 Oxazolidinones - Tedizolid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499810
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H15FN6O3
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: -1310.87811020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5430 -9.2006 -2.5722 9.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9790 -151.7053 -149.5033 -25.2091 -32.6919 1.5739

JOB |

Energies

Energy Value Units
SCF Done: -1310.87811020 Eh
Zero-point correction 0.317770 Eh
Thermal correction to Energy 0.340680 Eh
Thermal correction to Enthalpy 0.341624 Eh
Thermal correction to Gibbs Free Energy 0.261933 Eh
Sum of electronic and zero-point Energies -1310.560340 Eh
Sum of electronic and thermal Energies -1310.537430 Eh
Sum of electronic and thermal Enthalpies -1310.536486 Eh
Sum of electronic and thermal Free Energies -1310.616177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5430 -9.2006 -2.5722 9.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9789 -151.7053 -149.5033 -25.2090 -32.6920 1.5739

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