GENERAL INFO

Title: /AB-DB Lincosamides - Desalicetin +1 Lincosamides - Desalicetin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500159
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H33N2O7S
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: -1701.82322485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6713 -1.1396 -6.2316 12.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9332 -128.2160 -159.0915 42.2229 2.4945 5.2056

JOB |

Energies

Energy Value Units
SCF Done: -1701.82322485 Eh
Zero-point correction 0.520260 Eh
Thermal correction to Energy 0.550869 Eh
Thermal correction to Enthalpy 0.551813 Eh
Thermal correction to Gibbs Free Energy 0.458158 Eh
Sum of electronic and zero-point Energies -1701.302964 Eh
Sum of electronic and thermal Energies -1701.272356 Eh
Sum of electronic and thermal Enthalpies -1701.271412 Eh
Sum of electronic and thermal Free Energies -1701.365067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6713 -1.1396 -6.2316 12.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9332 -128.2159 -159.0915 42.2229 2.4945 5.2056

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