GENERAL INFO

Title: Kadethrin_CONF89_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452764
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: -1590.36397913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5363 0.9476 5.3205 5.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5712 -170.2394 -179.1698 -3.8387 -6.9649 -10.8524

JOB |

Energies

Energy Value Units
SCF Done: -1590.36397913 Eh
Zero-point correction 0.421257 Eh
Thermal correction to Energy 0.447185 Eh
Thermal correction to Enthalpy 0.448129 Eh
Thermal correction to Gibbs Free Energy 0.364363 Eh
Sum of electronic and zero-point Energies -1589.942722 Eh
Sum of electronic and thermal Energies -1589.916794 Eh
Sum of electronic and thermal Enthalpies -1589.915850 Eh
Sum of electronic and thermal Free Energies -1589.999617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5363 0.9476 5.3205 5.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5712 -170.2394 -179.1698 -3.8387 -6.9649 -10.8524

JOB |

Energies

Energy Value Units
SCF Done: -1590.36397913 Eh

Energy Value Units
HF -1590.3639791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5363 0.9476 5.3205 5.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5712 -170.2394 -179.1698 -3.8387 -6.9649 -10.8524

JOB |

Energies

Energy Value Units
SCF Done: -1590.36397912 Eh

Energy Value Units
HF -1590.3639791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5363 0.9476 5.3205 5.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5712 -170.2394 -179.1698 -3.8387 -6.9649 -10.8524

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1590.45231082 Eh

Energy Value Units
HF -1590.4523108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4412 0.9625 5.2555 5.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1457 -169.8452 -178.7319 -3.6835 -7.0343 -10.5377

Report data Creative Commons License
This HTML file Creative Commons License