GENERAL INFO

Title: /AB-DB Streptogramins - Quinupristin +1 Streptogramins - Quinupristin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499986
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C53H68N9O10S
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: -3703.86215956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.7452 -4.6074 -25.8747 41.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6070 -436.1642 -331.3724 40.1635 110.5756 34.1861

JOB |

Energies

Energy Value Units
SCF Done: -3703.86215956 Eh
Zero-point correction 1.188145 Eh
Thermal correction to Energy 1.257867 Eh
Thermal correction to Enthalpy 1.258812 Eh
Thermal correction to Gibbs Free Energy 1.074734 Eh
Sum of electronic and zero-point Energies -3702.674014 Eh
Sum of electronic and thermal Energies -3702.604292 Eh
Sum of electronic and thermal Enthalpies -3702.603348 Eh
Sum of electronic and thermal Free Energies -3702.787426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.7452 -4.6074 -25.8747 41.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6069 -436.1641 -331.3724 40.1635 110.5756 34.1861

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