GENERAL INFO

Title: Oxamyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388130
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

JOB |

Energies

Energy Value Units
SCF Done: -1062.92556554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7505 3.8034 6.3576 7.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5851 -87.7959 -97.0001 15.0686 -10.6480 -2.3391

JOB |

Energies

Energy Value Units
SCF Done: -1062.92556554 Eh
Zero-point correction 0.210558 Eh
Thermal correction to Energy 0.228207 Eh
Thermal correction to Enthalpy 0.229151 Eh
Thermal correction to Gibbs Free Energy 0.161972 Eh
Sum of electronic and zero-point Energies -1062.715008 Eh
Sum of electronic and thermal Energies -1062.697358 Eh
Sum of electronic and thermal Enthalpies -1062.696414 Eh
Sum of electronic and thermal Free Energies -1062.763593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7505 3.8034 6.3576 7.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5851 -87.7959 -97.0001 15.0686 -10.6480 -2.3391

JOB |

Energies

Energy Value Units
SCF Done: -1062.92556554 Eh

Energy Value Units
HF -1062.9255655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7505 3.8034 6.3576 7.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5851 -87.7959 -97.0001 15.0686 -10.6480 -2.3391

JOB |

Energies

Energy Value Units
SCF Done: -1062.92556554 Eh

Energy Value Units
HF -1062.9255655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7505 3.8034 6.3576 7.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5851 -87.7959 -97.0001 15.0686 -10.6480 -2.3391

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1062.97797635 Eh

Energy Value Units
HF -1062.9779763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7441 3.8519 6.2847 7.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8887 -87.3769 -96.6265 15.1197 -10.5068 -2.2743

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