GENERAL INFO

Title: methiozolin_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375292
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17F2NO2S
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: -1461.42390780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3887 4.2177 -1.5667 6.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6882 -153.1724 -144.3029 -5.4384 -1.0041 9.9197

JOB |

Energies

Energy Value Units
SCF Done: -1461.42390780 Eh
Zero-point correction 0.308741 Eh
Thermal correction to Energy 0.329764 Eh
Thermal correction to Enthalpy 0.330708 Eh
Thermal correction to Gibbs Free Energy 0.257476 Eh
Sum of electronic and zero-point Energies -1461.115167 Eh
Sum of electronic and thermal Energies -1461.094144 Eh
Sum of electronic and thermal Enthalpies -1461.093200 Eh
Sum of electronic and thermal Free Energies -1461.166432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3887 4.2177 -1.5667 6.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6882 -153.1724 -144.3028 -5.4384 -1.0041 9.9197

JOB |

Energies

Energy Value Units
SCF Done: -1461.42390780 Eh

Energy Value Units
HF -1461.4239078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3887 4.2177 -1.5667 6.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6882 -153.1724 -144.3028 -5.4384 -1.0041 9.9197

JOB |

Energies

Energy Value Units
SCF Done: -1461.42390780 Eh

Energy Value Units
HF -1461.4239078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3887 4.2177 -1.5667 6.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6882 -153.1724 -144.3028 -5.4384 -1.0041 9.9197

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1461.50246197 Eh

Energy Value Units
HF -1461.502462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1797 4.0875 -1.5192 6.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4611 -152.4775 -143.6181 -5.2776 -1.1323 9.5409

Report data Creative Commons License
This HTML file Creative Commons License