GENERAL INFO

Title: Methiocarb_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388220
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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: -1031.86346024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1316 0.6993 5.2590 5.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1824 -89.5754 -103.3681 1.5230 4.2886 -1.3633

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Energies

Energy Value Units
SCF Done: -1031.86346024 Eh
Zero-point correction 0.241815 Eh
Thermal correction to Energy 0.259018 Eh
Thermal correction to Enthalpy 0.259962 Eh
Thermal correction to Gibbs Free Energy 0.194784 Eh
Sum of electronic and zero-point Energies -1031.621645 Eh
Sum of electronic and thermal Energies -1031.604443 Eh
Sum of electronic and thermal Enthalpies -1031.603498 Eh
Sum of electronic and thermal Free Energies -1031.668677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1316 0.6993 5.2590 5.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1824 -89.5754 -103.3681 1.5230 4.2886 -1.3633

JOB |

Energies

Energy Value Units
SCF Done: -1031.86346024 Eh

Energy Value Units
HF -1031.8634602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1316 0.6993 5.2590 5.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1824 -89.5754 -103.3681 1.5230 4.2886 -1.3633

JOB |

Energies

Energy Value Units
SCF Done: -1031.86346024 Eh

Energy Value Units
HF -1031.8634602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1316 0.6993 5.2590 5.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1824 -89.5754 -103.3681 1.5230 4.2886 -1.3633

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1031.91363178 Eh

Energy Value Units
HF -1031.9136318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1978 0.7215 5.3039 5.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8283 -89.6202 -102.7867 1.5702 4.5436 -1.3075

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