GENERAL INFO

Title: /AB-DB Pleuromutilins - Valnemulin +1 Pleuromutilins - Valnemulin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500438
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C31H53N2O5S
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: -2096.97631288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.4067 -13.6940 -1.1319 28.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3021 -192.2720 -235.6679 58.3652 7.7052 3.1757

JOB |

Energies

Energy Value Units
SCF Done: -2096.97631288 Eh
Zero-point correction 0.818600 Eh
Thermal correction to Energy 0.861427 Eh
Thermal correction to Enthalpy 0.862371 Eh
Thermal correction to Gibbs Free Energy 0.743971 Eh
Sum of electronic and zero-point Energies -2096.157713 Eh
Sum of electronic and thermal Energies -2096.114886 Eh
Sum of electronic and thermal Enthalpies -2096.113942 Eh
Sum of electronic and thermal Free Energies -2096.232342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.4067 -13.6940 -1.1319 28.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3024 -192.2722 -235.6680 58.3651 7.7052 3.1757

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