GENERAL INFO

Title: /AB-DB Streptogramins - Dalfopristin 0 Streptogramins - Dalfopristin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500564
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C34H50N4O9S
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: -2619.92176512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2328 17.6640 -2.6445 18.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5071 -279.0259 -248.0544 62.0399 32.1808 19.2802

JOB |

Energies

Energy Value Units
SCF Done: -2619.92176512 Eh
Zero-point correction 0.823433 Eh
Thermal correction to Energy 0.875240 Eh
Thermal correction to Enthalpy 0.876185 Eh
Thermal correction to Gibbs Free Energy 0.731312 Eh
Sum of electronic and zero-point Energies -2619.098332 Eh
Sum of electronic and thermal Energies -2619.046525 Eh
Sum of electronic and thermal Enthalpies -2619.045581 Eh
Sum of electronic and thermal Free Energies -2619.190453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2328 17.6640 -2.6445 18.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5071 -279.0259 -248.0543 62.0398 32.1808 19.2802

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