GENERAL INFO

Title: Methomyl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388212
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: -854.854247069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0277 5.1353 0.0160 5.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7255 -64.6496 -68.3133 12.9821 0.0372 -0.0113

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Energies

Energy Value Units
SCF Done: -854.854247069 Eh
Zero-point correction 0.155291 Eh
Thermal correction to Energy 0.167258 Eh
Thermal correction to Enthalpy 0.168202 Eh
Thermal correction to Gibbs Free Energy 0.115488 Eh
Sum of electronic and zero-point Energies -854.698956 Eh
Sum of electronic and thermal Energies -854.686989 Eh
Sum of electronic and thermal Enthalpies -854.686045 Eh
Sum of electronic and thermal Free Energies -854.738759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0277 5.1353 0.0160 5.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7255 -64.6496 -68.3133 12.9821 0.0372 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -854.854247069 Eh

Energy Value Units
HF -854.8542471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0277 5.1353 0.0160 5.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7255 -64.6496 -68.3133 12.9821 0.0372 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -854.854247069 Eh

Energy Value Units
HF -854.8542471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0277 5.1353 0.0160 5.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7255 -64.6496 -68.3133 12.9821 0.0372 -0.0113

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -854.892458793 Eh

Energy Value Units
HF -854.8924588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9430 5.1167 0.0159 5.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7152 -64.3058 -68.0298 13.0894 0.0364 -0.0115

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