GENERAL INFO

Title: /AB-DB Streptogramins - Pristinamycin 0 Streptogramins - Pristinamycin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500727
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C45H54N8O10
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: -2937.76829753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8770 11.0004 10.9032 21.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.8118 -245.7642 -193.0401 19.3530 92.0202 56.3215

JOB |

Energies

Energy Value Units
SCF Done: -2937.76829753 Eh
Zero-point correction 0.966119 Eh
Thermal correction to Energy 1.026597 Eh
Thermal correction to Enthalpy 1.027541 Eh
Thermal correction to Gibbs Free Energy 0.861369 Eh
Sum of electronic and zero-point Energies -2936.802178 Eh
Sum of electronic and thermal Energies -2936.741701 Eh
Sum of electronic and thermal Enthalpies -2936.740757 Eh
Sum of electronic and thermal Free Energies -2936.906929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8770 11.0004 10.9032 21.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.8119 -245.7642 -193.0401 19.3530 92.0202 56.3214

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