GENERAL INFO

Title: /AB-DB Lincosamides - Desalicetin 0 Lincosamides - Desalicetin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500452
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H32N2O7S
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: -1701.34995505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8727 2.4090 -8.1243 9.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2903 -144.4979 -169.8970 28.9117 6.1584 4.5519

JOB |

Energies

Energy Value Units
SCF Done: -1701.34995505 Eh
Zero-point correction 0.503832 Eh
Thermal correction to Energy 0.534808 Eh
Thermal correction to Enthalpy 0.535752 Eh
Thermal correction to Gibbs Free Energy 0.440489 Eh
Sum of electronic and zero-point Energies -1700.846123 Eh
Sum of electronic and thermal Energies -1700.815148 Eh
Sum of electronic and thermal Enthalpies -1700.814203 Eh
Sum of electronic and thermal Free Energies -1700.909466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8727 2.4090 -8.1243 9.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2904 -144.4979 -169.8970 28.9117 6.1584 4.5519

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