GENERAL INFO

Title: Kadethrin_CONF108_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452767
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

JOB |

Energies

Energy Value Units
SCF Done: -1590.38022351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6248 4.9251 1.7649 7.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9126 -171.5037 -180.3042 -5.5973 -6.2764 -19.7454

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Energies

Energy Value Units
SCF Done: -1590.38022351 Eh
Zero-point correction 0.419619 Eh
Thermal correction to Energy 0.445747 Eh
Thermal correction to Enthalpy 0.446691 Eh
Thermal correction to Gibbs Free Energy 0.361503 Eh
Sum of electronic and zero-point Energies -1589.960604 Eh
Sum of electronic and thermal Energies -1589.934476 Eh
Sum of electronic and thermal Enthalpies -1589.933532 Eh
Sum of electronic and thermal Free Energies -1590.018721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6248 4.9251 1.7649 7.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9126 -171.5037 -180.3042 -5.5973 -6.2764 -19.7454

JOB |

Energies

Energy Value Units
SCF Done: -1590.38022351 Eh

Energy Value Units
HF -1590.3802235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6248 4.9251 1.7649 7.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9126 -171.5037 -180.3042 -5.5973 -6.2764 -19.7454

JOB |

Energies

Energy Value Units
SCF Done: -1590.38022351 Eh

Energy Value Units
HF -1590.3802235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6248 4.9251 1.7649 7.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9126 -171.5037 -180.3042 -5.5973 -6.2764 -19.7454

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1590.46679654 Eh

Energy Value Units
HF -1590.4667965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6893 4.7698 1.7120 7.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7312 -170.8734 -180.0418 -5.6005 -6.1817 -19.4708

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