GENERAL INFO

Title: Methomyl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388213
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: -854.857217603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4554 5.8660 0.0016 7.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1388 -59.9084 -68.2458 15.2856 0.0028 -0.0013

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Energies

Energy Value Units
SCF Done: -854.857217603 Eh
Zero-point correction 0.155728 Eh
Thermal correction to Energy 0.168256 Eh
Thermal correction to Enthalpy 0.169200 Eh
Thermal correction to Gibbs Free Energy 0.115734 Eh
Sum of electronic and zero-point Energies -854.701490 Eh
Sum of electronic and thermal Energies -854.688961 Eh
Sum of electronic and thermal Enthalpies -854.688017 Eh
Sum of electronic and thermal Free Energies -854.741483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4553 5.8660 0.0016 7.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1388 -59.9084 -68.2458 15.2856 0.0028 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -854.857217603 Eh

Energy Value Units
HF -854.8572176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4554 5.8660 0.0016 7.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1388 -59.9084 -68.2458 15.2856 0.0028 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -854.857217603 Eh

Energy Value Units
HF -854.8572176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4554 5.8660 0.0016 7.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1388 -59.9084 -68.2458 15.2856 0.0028 -0.0013

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -854.895573984 Eh

Energy Value Units
HF -854.895574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4910 5.7999 0.0016 7.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9577 -59.5046 -67.9628 14.9559 0.0027 -0.0013

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