GENERAL INFO

Title: dimethametryn_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403166
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: -1104.10551455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0001 -2.2243 -0.0862 3.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3810 -102.0002 -115.4831 11.9446 -1.3604 0.9587

JOB |

Energies

Energy Value Units
SCF Done: -1104.10551455 Eh
Zero-point correction 0.324189 Eh
Thermal correction to Energy 0.343895 Eh
Thermal correction to Enthalpy 0.344839 Eh
Thermal correction to Gibbs Free Energy 0.274576 Eh
Sum of electronic and zero-point Energies -1103.781326 Eh
Sum of electronic and thermal Energies -1103.761620 Eh
Sum of electronic and thermal Enthalpies -1103.760676 Eh
Sum of electronic and thermal Free Energies -1103.830938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0001 -2.2243 -0.0862 3.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3810 -102.0002 -115.4831 11.9446 -1.3604 0.9587

JOB |

Energies

Energy Value Units
SCF Done: -1104.10551455 Eh

Energy Value Units
HF -1104.1055145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0001 -2.2243 -0.0862 3.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3810 -102.0002 -115.4831 11.9446 -1.3604 0.9587

JOB |

Energies

Energy Value Units
SCF Done: -1104.10551455 Eh

Energy Value Units
HF -1104.1055145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0001 -2.2243 -0.0862 3.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3810 -102.0002 -115.4831 11.9446 -1.3604 0.9587

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1104.15940557 Eh

Energy Value Units
HF -1104.1594056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9374 -2.1800 -0.0998 3.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0495 -101.5671 -115.1778 11.7203 -1.2954 1.0108

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