GENERAL INFO

Title: Kadethrin_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452762
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: -1590.36444312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7599 -2.2520 -4.2965 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9674 -161.0705 -178.2190 1.1399 -4.7793 6.8866

JOB |

Energies

Energy Value Units
SCF Done: -1590.36444312 Eh
Zero-point correction 0.421352 Eh
Thermal correction to Energy 0.447301 Eh
Thermal correction to Enthalpy 0.448245 Eh
Thermal correction to Gibbs Free Energy 0.364246 Eh
Sum of electronic and zero-point Energies -1589.943091 Eh
Sum of electronic and thermal Energies -1589.917142 Eh
Sum of electronic and thermal Enthalpies -1589.916198 Eh
Sum of electronic and thermal Free Energies -1590.000197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7599 -2.2520 -4.2965 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9674 -161.0705 -178.2190 1.1399 -4.7793 6.8866

JOB |

Energies

Energy Value Units
SCF Done: -1590.36444312 Eh

Energy Value Units
HF -1590.3644431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7599 -2.2520 -4.2965 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9674 -161.0705 -178.2190 1.1399 -4.7793 6.8866

JOB |

Energies

Energy Value Units
SCF Done: -1590.36444312 Eh

Energy Value Units
HF -1590.3644431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7599 -2.2520 -4.2965 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9674 -161.0705 -178.2190 1.1399 -4.7793 6.8866

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.45289869 Eh

Energy Value Units
HF -1590.4528987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6771 -2.1891 -4.2476 5.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6035 -160.9311 -177.7275 0.9764 -4.8281 6.5645

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