GENERAL INFO

Title: Kadethrin_CONF134_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452760
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

JOB |

Energies

Energy Value Units
SCF Done: -1590.36397918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5354 0.9454 5.3205 5.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5776 -170.2244 -179.1742 -3.8317 -6.9633 -10.8410

JOB |

Energies

Energy Value Units
SCF Done: -1590.36397919 Eh
Zero-point correction 0.421259 Eh
Thermal correction to Energy 0.447187 Eh
Thermal correction to Enthalpy 0.448131 Eh
Thermal correction to Gibbs Free Energy 0.364365 Eh
Sum of electronic and zero-point Energies -1589.942720 Eh
Sum of electronic and thermal Energies -1589.916792 Eh
Sum of electronic and thermal Enthalpies -1589.915848 Eh
Sum of electronic and thermal Free Energies -1589.999614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5354 0.9454 5.3205 5.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5776 -170.2244 -179.1742 -3.8317 -6.9633 -10.8410

JOB |

Energies

Energy Value Units
SCF Done: -1590.36397918 Eh

Energy Value Units
HF -1590.3639792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5354 0.9454 5.3205 5.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5776 -170.2244 -179.1742 -3.8317 -6.9633 -10.8410

JOB |

Energies

Energy Value Units
SCF Done: -1590.36397918 Eh

Energy Value Units
HF -1590.3639792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5354 0.9454 5.3205 5.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5776 -170.2244 -179.1742 -3.8317 -6.9633 -10.8410

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.45231307 Eh

Energy Value Units
HF -1590.4523131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4402 0.9603 5.2555 5.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1517 -169.8306 -178.7361 -3.6767 -7.0327 -10.5265

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