GENERAL INFO

Title: Kadethrin_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452769
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H24O4S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1590.38243648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2903 6.3538 8.4486 10.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2807 -180.3061 -172.6028 -1.8768 -8.2418 -14.0863

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Energies

Energy Value Units
SCF Done: -1590.38243648 Eh
Zero-point correction 0.419816 Eh
Thermal correction to Energy 0.445946 Eh
Thermal correction to Enthalpy 0.446890 Eh
Thermal correction to Gibbs Free Energy 0.361841 Eh
Sum of electronic and zero-point Energies -1589.962620 Eh
Sum of electronic and thermal Energies -1589.936491 Eh
Sum of electronic and thermal Enthalpies -1589.935547 Eh
Sum of electronic and thermal Free Energies -1590.020595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2903 6.3538 8.4486 10.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2807 -180.3061 -172.6028 -1.8768 -8.2418 -14.0863

JOB |

Energies

Energy Value Units
SCF Done: -1590.38243648 Eh

Energy Value Units
HF -1590.3824365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2903 6.3538 8.4486 10.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2807 -180.3061 -172.6028 -1.8768 -8.2418 -14.0863

JOB |

Energies

Energy Value Units
SCF Done: -1590.38243648 Eh

Energy Value Units
HF -1590.3824365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2903 6.3538 8.4486 10.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2807 -180.3061 -172.6028 -1.8768 -8.2418 -14.0863

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1590.46890268 Eh

Energy Value Units
HF -1590.4689027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1642 6.3050 8.3956 10.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9030 -179.9162 -172.3065 -1.9662 -8.5458 -13.9090

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