GENERAL INFO

Title: dimethametryn_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403163
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21N5S
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: -1104.10577098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5149 -2.4989 0.1779 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3416 -104.0369 -115.1632 10.9088 -2.0263 0.5660

JOB |

Energies

Energy Value Units
SCF Done: -1104.10577098 Eh
Zero-point correction 0.324131 Eh
Thermal correction to Energy 0.343807 Eh
Thermal correction to Enthalpy 0.344751 Eh
Thermal correction to Gibbs Free Energy 0.275124 Eh
Sum of electronic and zero-point Energies -1103.781640 Eh
Sum of electronic and thermal Energies -1103.761964 Eh
Sum of electronic and thermal Enthalpies -1103.761020 Eh
Sum of electronic and thermal Free Energies -1103.830647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5149 -2.4989 0.1779 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3416 -104.0369 -115.1632 10.9088 -2.0263 0.5660

JOB |

Energies

Energy Value Units
SCF Done: -1104.10577098 Eh

Energy Value Units
HF -1104.105771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5149 -2.4989 0.1779 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3416 -104.0369 -115.1632 10.9088 -2.0263 0.5660

JOB |

Energies

Energy Value Units
SCF Done: -1104.10577098 Eh

Energy Value Units
HF -1104.105771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5149 -2.4989 0.1779 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3416 -104.0369 -115.1632 10.9088 -2.0263 0.5660

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1104.15971953 Eh

Energy Value Units
HF -1104.1597195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4453 -2.4493 0.1572 3.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1702 -103.5630 -114.8237 10.6755 -1.9854 0.6243

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