GENERAL INFO

Title: dimethametryn_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403164
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

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Energies

Energy Value Units
SCF Done: -1104.10562634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5568 4.2394 -0.4706 4.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8607 -109.6750 -115.2314 -6.4262 -1.3113 -1.3958

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Energies

Energy Value Units
SCF Done: -1104.10562634 Eh
Zero-point correction 0.324092 Eh
Thermal correction to Energy 0.343798 Eh
Thermal correction to Enthalpy 0.344742 Eh
Thermal correction to Gibbs Free Energy 0.274634 Eh
Sum of electronic and zero-point Energies -1103.781534 Eh
Sum of electronic and thermal Energies -1103.761828 Eh
Sum of electronic and thermal Enthalpies -1103.760884 Eh
Sum of electronic and thermal Free Energies -1103.830992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5568 4.2394 -0.4706 4.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8607 -109.6750 -115.2314 -6.4262 -1.3112 -1.3958

JOB |

Energies

Energy Value Units
SCF Done: -1104.10562634 Eh

Energy Value Units
HF -1104.1056263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5568 4.2394 -0.4706 4.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8607 -109.6750 -115.2314 -6.4262 -1.3112 -1.3958

JOB |

Energies

Energy Value Units
SCF Done: -1104.10562634 Eh

Energy Value Units
HF -1104.1056263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5568 4.2394 -0.4706 4.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8607 -109.6750 -115.2314 -6.4262 -1.3112 -1.3958

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1104.15949872 Eh

Energy Value Units
HF -1104.1594987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5657 4.1523 -0.4786 4.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7244 -109.1144 -114.9118 -6.2062 -1.2982 -1.4779

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