GENERAL INFO

Title: methiozolin_CONF195_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/266157
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: -1461.42333690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4184 0.2219 -6.1676 7.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0948 -145.3753 -148.8560 2.6810 -17.3770 2.7961

JOB |

Energies

Energy Value Units
SCF Done: -1461.42333690 Eh
Zero-point correction 0.308525 Eh
Thermal correction to Energy 0.329601 Eh
Thermal correction to Enthalpy 0.330545 Eh
Thermal correction to Gibbs Free Energy 0.258232 Eh
Sum of electronic and zero-point Energies -1461.114812 Eh
Sum of electronic and thermal Energies -1461.093736 Eh
Sum of electronic and thermal Enthalpies -1461.092792 Eh
Sum of electronic and thermal Free Energies -1461.165105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4184 0.2219 -6.1676 7.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0949 -145.3753 -148.8560 2.6810 -17.3770 2.7961

JOB |

Energies

Energy Value Units
SCF Done: -1461.42333690 Eh

Energy Value Units
HF -1461.4233369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4184 0.2219 -6.1676 7.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0948 -145.3753 -148.8560 2.6811 -17.3770 2.7961

JOB |

Energies

Energy Value Units
SCF Done: -1461.42333690 Eh

Energy Value Units
HF -1461.4233369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4184 0.2219 -6.1676 7.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0948 -145.3753 -148.8560 2.6811 -17.3770 2.7961

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1461.50176268 Eh

Energy Value Units
HF -1461.5017627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2733 0.2441 -5.9285 6.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4746 -144.9359 -147.9926 2.7296 -16.7585 2.8051

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