GENERAL INFO

Title: Methomyl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388215
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H10N2O2S
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: -854.854457039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0778 4.6811 0.0107 4.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6124 -64.5104 -68.3969 12.0139 0.0236 -0.0095

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Energies

Energy Value Units
SCF Done: -854.854457039 Eh
Zero-point correction 0.155407 Eh
Thermal correction to Energy 0.167326 Eh
Thermal correction to Enthalpy 0.168270 Eh
Thermal correction to Gibbs Free Energy 0.115720 Eh
Sum of electronic and zero-point Energies -854.699050 Eh
Sum of electronic and thermal Energies -854.687131 Eh
Sum of electronic and thermal Enthalpies -854.686187 Eh
Sum of electronic and thermal Free Energies -854.738737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0778 4.6811 0.0107 4.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6124 -64.5104 -68.3969 12.0139 0.0236 -0.0095

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Energies

Energy Value Units
SCF Done: -854.854457039 Eh

Energy Value Units
HF -854.854457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0778 4.6811 0.0107 4.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6124 -64.5104 -68.3969 12.0139 0.0236 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -854.854457039 Eh

Energy Value Units
HF -854.854457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0778 4.6811 0.0107 4.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6124 -64.5104 -68.3969 12.0139 0.0236 -0.0095

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -854.892816167 Eh

Energy Value Units
HF -854.8928162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9899 4.6531 0.0106 4.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6410 -64.1885 -68.1107 12.0934 0.0233 -0.0096

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