GENERAL INFO

Title: metribuzin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403107
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H14N4OS
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1005.89527821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0284 1.3623 -0.0025 2.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1165 -95.9250 -90.1745 -0.9809 -0.0018 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1005.89527821 Eh
Zero-point correction 0.225729 Eh
Thermal correction to Energy 0.240928 Eh
Thermal correction to Enthalpy 0.241872 Eh
Thermal correction to Gibbs Free Energy 0.184235 Eh
Sum of electronic and zero-point Energies -1005.669549 Eh
Sum of electronic and thermal Energies -1005.654350 Eh
Sum of electronic and thermal Enthalpies -1005.653406 Eh
Sum of electronic and thermal Free Energies -1005.711043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0284 1.3623 -0.0025 2.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1165 -95.9250 -90.1745 -0.9809 -0.0018 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1005.89527821 Eh

Energy Value Units
HF -1005.8952782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0284 1.3623 -0.0025 2.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1165 -95.9250 -90.1745 -0.9809 -0.0018 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1005.89527821 Eh

Energy Value Units
HF -1005.8952782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0284 1.3623 -0.0025 2.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1165 -95.9250 -90.1745 -0.9809 -0.0018 -0.0036

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1005.94304146 Eh

Energy Value Units
HF -1005.9430415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1137 1.3039 -0.0025 2.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6238 -95.3909 -89.9364 -1.0585 -0.0017 -0.0036

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