GENERAL INFO

Title: Methomyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388216
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: -854.857895964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1360 5.4011 -0.0015 6.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7950 -60.1620 -68.3129 14.3018 -0.0027 0.0011

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Energies

Energy Value Units
SCF Done: -854.857895964 Eh
Zero-point correction 0.155840 Eh
Thermal correction to Energy 0.168313 Eh
Thermal correction to Enthalpy 0.169257 Eh
Thermal correction to Gibbs Free Energy 0.116066 Eh
Sum of electronic and zero-point Energies -854.702056 Eh
Sum of electronic and thermal Energies -854.689583 Eh
Sum of electronic and thermal Enthalpies -854.688639 Eh
Sum of electronic and thermal Free Energies -854.741830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1360 5.4011 -0.0015 6.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7950 -60.1620 -68.3129 14.3018 -0.0027 0.0011

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Energies

Energy Value Units
SCF Done: -854.857895964 Eh

Energy Value Units
HF -854.857896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1360 5.4011 -0.0015 6.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7950 -60.1620 -68.3129 14.3018 -0.0027 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -854.857895964 Eh

Energy Value Units
HF -854.857896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1360 5.4011 -0.0015 6.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7950 -60.1620 -68.3129 14.3018 -0.0027 0.0011

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -854.896454880 Eh

Energy Value Units
HF -854.8964549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1681 5.3209 -0.0014 6.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6078 -59.7941 -68.0282 13.9682 -0.0026 0.0011

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