GENERAL INFO

Title: Methomyl_Z_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388206
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: -854.855834899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7616 -5.4136 -0.0013 7.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9334 -70.0080 -68.2906 15.7802 0.0042 -0.0030

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Energies

Energy Value Units
SCF Done: -854.855834899 Eh
Zero-point correction 0.155504 Eh
Thermal correction to Energy 0.167353 Eh
Thermal correction to Enthalpy 0.168297 Eh
Thermal correction to Gibbs Free Energy 0.115527 Eh
Sum of electronic and zero-point Energies -854.700331 Eh
Sum of electronic and thermal Energies -854.688482 Eh
Sum of electronic and thermal Enthalpies -854.687538 Eh
Sum of electronic and thermal Free Energies -854.740308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7616 -5.4136 -0.0013 7.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9335 -70.0080 -68.2906 15.7802 0.0042 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -854.855834899 Eh

Energy Value Units
HF -854.8558349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7616 -5.4136 -0.0013 7.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9335 -70.0080 -68.2906 15.7802 0.0042 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -854.855834899 Eh

Energy Value Units
HF -854.8558349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7616 -5.4136 -0.0013 7.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9335 -70.0080 -68.2906 15.7802 0.0042 -0.0030

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -854.894089598 Eh

Energy Value Units
HF -854.8940896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7424 -5.4600 -0.0014 7.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2229 -69.6318 -68.0178 15.5895 0.0044 -0.0030

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