GENERAL INFO

Title: methiozolin_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375291
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: -1461.42358855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3681 6.4404 -4.8064 8.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4340 -152.1566 -138.2647 -9.3880 -3.6822 4.3991

JOB |

Energies

Energy Value Units
SCF Done: -1461.42358855 Eh
Zero-point correction 0.308404 Eh
Thermal correction to Energy 0.329566 Eh
Thermal correction to Enthalpy 0.330510 Eh
Thermal correction to Gibbs Free Energy 0.257695 Eh
Sum of electronic and zero-point Energies -1461.115184 Eh
Sum of electronic and thermal Energies -1461.094023 Eh
Sum of electronic and thermal Enthalpies -1461.093079 Eh
Sum of electronic and thermal Free Energies -1461.165893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3681 6.4404 -4.8064 8.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4340 -152.1566 -138.2647 -9.3880 -3.6822 4.3991

JOB |

Energies

Energy Value Units
SCF Done: -1461.42358855 Eh

Energy Value Units
HF -1461.4235885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3681 6.4404 -4.8064 8.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4340 -152.1566 -138.2647 -9.3880 -3.6822 4.3991

JOB |

Energies

Energy Value Units
SCF Done: -1461.42358855 Eh

Energy Value Units
HF -1461.4235885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3681 6.4404 -4.8064 8.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4340 -152.1566 -138.2647 -9.3880 -3.6822 4.3991

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1461.50194297 Eh

Energy Value Units
HF -1461.501943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3343 6.1969 -4.5699 7.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3062 -151.4534 -137.8921 -9.1356 -3.7107 4.1963

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