GENERAL INFO

Title: dimethametryn_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403165
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: -1104.10545784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8111 -1.6082 0.2195 4.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1350 -93.9752 -115.2251 8.0579 0.9928 -2.3575

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Energies

Energy Value Units
SCF Done: -1104.10545784 Eh
Zero-point correction 0.323984 Eh
Thermal correction to Energy 0.343744 Eh
Thermal correction to Enthalpy 0.344689 Eh
Thermal correction to Gibbs Free Energy 0.274291 Eh
Sum of electronic and zero-point Energies -1103.781474 Eh
Sum of electronic and thermal Energies -1103.761713 Eh
Sum of electronic and thermal Enthalpies -1103.760769 Eh
Sum of electronic and thermal Free Energies -1103.831167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8111 -1.6082 0.2195 4.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1350 -93.9752 -115.2251 8.0579 0.9928 -2.3575

JOB |

Energies

Energy Value Units
SCF Done: -1104.10545784 Eh

Energy Value Units
HF -1104.1054578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8111 -1.6082 0.2195 4.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1350 -93.9752 -115.2251 8.0579 0.9928 -2.3575

JOB |

Energies

Energy Value Units
SCF Done: -1104.10545784 Eh

Energy Value Units
HF -1104.1054578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8111 -1.6082 0.2195 4.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1350 -93.9752 -115.2251 8.0579 0.9928 -2.3575

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1104.15935266 Eh

Energy Value Units
HF -1104.1593527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7473 -1.5863 0.2344 4.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6090 -93.7342 -114.9114 7.8264 0.9757 -2.4129

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