GENERAL INFO

Title: Methomyl_Z_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388207
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -854.857147320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4839 7.7682 -0.0009 9.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8906 -72.0504 -68.1805 -11.6169 0.0010 0.0009

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Energies

Energy Value Units
SCF Done: -854.857147320 Eh
Zero-point correction 0.156124 Eh
Thermal correction to Energy 0.167627 Eh
Thermal correction to Enthalpy 0.168571 Eh
Thermal correction to Gibbs Free Energy 0.116884 Eh
Sum of electronic and zero-point Energies -854.701023 Eh
Sum of electronic and thermal Energies -854.689521 Eh
Sum of electronic and thermal Enthalpies -854.688577 Eh
Sum of electronic and thermal Free Energies -854.740264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4839 7.7682 -0.0009 9.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8906 -72.0504 -68.1805 -11.6169 0.0010 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -854.857147320 Eh

Energy Value Units
HF -854.8571473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4839 7.7682 -0.0009 9.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8906 -72.0504 -68.1805 -11.6169 0.0010 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -854.857147320 Eh

Energy Value Units
HF -854.8571473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4839 7.7682 -0.0009 9.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8906 -72.0504 -68.1805 -11.6169 0.0010 0.0009

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -854.895525295 Eh

Energy Value Units
HF -854.8955253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4801 7.6002 -0.0009 9.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1117 -71.6266 -67.9100 -11.5654 0.0012 0.0008

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