GENERAL INFO

Title: Oxamyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388131
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H13N3O3S
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: -1062.92708831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9213 -5.8342 4.0140 9.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1289 -82.3641 -97.0031 19.1381 16.2161 -4.6354

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Energies

Energy Value Units
SCF Done: -1062.92708831 Eh
Zero-point correction 0.210823 Eh
Thermal correction to Energy 0.228218 Eh
Thermal correction to Enthalpy 0.229163 Eh
Thermal correction to Gibbs Free Energy 0.163131 Eh
Sum of electronic and zero-point Energies -1062.716265 Eh
Sum of electronic and thermal Energies -1062.698870 Eh
Sum of electronic and thermal Enthalpies -1062.697926 Eh
Sum of electronic and thermal Free Energies -1062.763958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9213 -5.8342 4.0140 9.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1289 -82.3642 -97.0031 19.1381 16.2161 -4.6354

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Energies

Energy Value Units
SCF Done: -1062.92708831 Eh

Energy Value Units
HF -1062.9270883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9213 -5.8342 4.0140 9.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1289 -82.3641 -97.0031 19.1381 16.2161 -4.6354

JOB |

Energies

Energy Value Units
SCF Done: -1062.92708831 Eh

Energy Value Units
HF -1062.9270883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9213 -5.8342 4.0140 9.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1289 -82.3641 -97.0031 19.1381 16.2161 -4.6354

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1062.97976583 Eh

Energy Value Units
HF -1062.9797658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8734 -5.6927 3.9782 9.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2009 -81.8851 -96.6343 18.8156 16.0060 -4.5445

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