GENERAL INFO

Title: Methomyl_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388214
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: -854.856321919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3339 5.9120 0.0007 7.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5746 -60.3865 -68.2123 -15.3728 0.0016 0.0003

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Energies

Energy Value Units
SCF Done: -854.856321919 Eh
Zero-point correction 0.155614 Eh
Thermal correction to Energy 0.167378 Eh
Thermal correction to Enthalpy 0.168322 Eh
Thermal correction to Gibbs Free Energy 0.116414 Eh
Sum of electronic and zero-point Energies -854.700708 Eh
Sum of electronic and thermal Energies -854.688944 Eh
Sum of electronic and thermal Enthalpies -854.688000 Eh
Sum of electronic and thermal Free Energies -854.739908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3339 5.9120 0.0007 7.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5746 -60.3865 -68.2123 -15.3728 0.0016 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -854.856321919 Eh

Energy Value Units
HF -854.8563219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3339 5.9120 0.0007 7.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5747 -60.3865 -68.2123 -15.3728 0.0016 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -854.856321919 Eh

Energy Value Units
HF -854.8563219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3339 5.9120 0.0007 7.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5747 -60.3865 -68.2123 -15.3728 0.0016 0.0003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -854.894668374 Eh

Energy Value Units
HF -854.8946684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3667 5.8314 0.0007 7.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3607 -60.0260 -67.9269 -15.0037 0.0015 0.0003

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