GENERAL INFO

Title: dimethametryn_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403162
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: -1104.10566618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8092 1.0400 0.0023 3.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8993 -92.0157 -114.9565 -6.2493 -1.0881 -2.1025

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Energies

Energy Value Units
SCF Done: -1104.10566618 Eh
Zero-point correction 0.324233 Eh
Thermal correction to Energy 0.343904 Eh
Thermal correction to Enthalpy 0.344848 Eh
Thermal correction to Gibbs Free Energy 0.275000 Eh
Sum of electronic and zero-point Energies -1103.781433 Eh
Sum of electronic and thermal Energies -1103.761762 Eh
Sum of electronic and thermal Enthalpies -1103.760818 Eh
Sum of electronic and thermal Free Energies -1103.830666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8092 1.0400 0.0023 3.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8992 -92.0157 -114.9565 -6.2493 -1.0881 -2.1025

JOB |

Energies

Energy Value Units
SCF Done: -1104.10566618 Eh

Energy Value Units
HF -1104.1056662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8092 1.0400 0.0023 3.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8993 -92.0157 -114.9565 -6.2493 -1.0881 -2.1025

JOB |

Energies

Energy Value Units
SCF Done: -1104.10566618 Eh

Energy Value Units
HF -1104.1056662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8092 1.0400 0.0023 3.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8993 -92.0157 -114.9565 -6.2493 -1.0881 -2.1025

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1104.15961433 Eh

Energy Value Units
HF -1104.1596143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7285 1.0237 -0.0162 3.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4054 -91.8366 -114.6064 -6.1256 -1.1016 -2.1356

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