GENERAL INFO

Title: Kadethrin_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452763
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: -1590.36330914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 3.5718 5.1792 6.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4306 -175.3111 -174.9462 -0.0619 -4.8147 -9.5825

JOB |

Energies

Energy Value Units
SCF Done: -1590.36330914 Eh
Zero-point correction 0.421164 Eh
Thermal correction to Energy 0.447232 Eh
Thermal correction to Enthalpy 0.448176 Eh
Thermal correction to Gibbs Free Energy 0.362908 Eh
Sum of electronic and zero-point Energies -1589.942145 Eh
Sum of electronic and thermal Energies -1589.916077 Eh
Sum of electronic and thermal Enthalpies -1589.915133 Eh
Sum of electronic and thermal Free Energies -1590.000401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 3.5718 5.1792 6.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4305 -175.3111 -174.9462 -0.0619 -4.8147 -9.5825

JOB |

Energies

Energy Value Units
SCF Done: -1590.36330914 Eh

Energy Value Units
HF -1590.3633091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 3.5718 5.1792 6.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4305 -175.3111 -174.9462 -0.0619 -4.8147 -9.5825

JOB |

Energies

Energy Value Units
SCF Done: -1590.36330914 Eh

Energy Value Units
HF -1590.3633091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 3.5718 5.1792 6.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4305 -175.3111 -174.9462 -0.0619 -4.8147 -9.5825

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.45152773 Eh

Energy Value Units
HF -1590.4515277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 3.5063 5.0915 6.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0824 -174.9604 -174.5562 -0.1573 -4.9920 -9.3679

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