GENERAL INFO

Title: /AB-DB Lincosamides - Pirlimycin +1 Lincosamides - Pirlimycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499900
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H32ClN2O5S
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: -2011.01799525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8522 3.9423 -2.4253 15.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7110 -154.3962 -168.2512 -40.3270 -27.2891 1.2811

JOB |

Energies

Energy Value Units
SCF Done: -2011.01799525 Eh
Zero-point correction 0.503343 Eh
Thermal correction to Energy 0.532417 Eh
Thermal correction to Enthalpy 0.533361 Eh
Thermal correction to Gibbs Free Energy 0.441900 Eh
Sum of electronic and zero-point Energies -2010.514652 Eh
Sum of electronic and thermal Energies -2010.485579 Eh
Sum of electronic and thermal Enthalpies -2010.484634 Eh
Sum of electronic and thermal Free Energies -2010.576095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8522 3.9423 -2.4253 15.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7110 -154.3962 -168.2512 -40.3270 -27.2891 1.2811

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