GENERAL INFO

Title: Methiocarb_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388221
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1031.86734610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0684 0.9185 4.7915 5.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8729 -90.2982 -102.8264 1.9586 4.0134 -1.7517

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Energies

Energy Value Units
SCF Done: -1031.86734610 Eh
Zero-point correction 0.241549 Eh
Thermal correction to Energy 0.258892 Eh
Thermal correction to Enthalpy 0.259837 Eh
Thermal correction to Gibbs Free Energy 0.193935 Eh
Sum of electronic and zero-point Energies -1031.625798 Eh
Sum of electronic and thermal Energies -1031.608454 Eh
Sum of electronic and thermal Enthalpies -1031.607509 Eh
Sum of electronic and thermal Free Energies -1031.673411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0684 0.9185 4.7915 5.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8729 -90.2982 -102.8264 1.9586 4.0134 -1.7517

JOB |

Energies

Energy Value Units
SCF Done: -1031.86734610 Eh

Energy Value Units
HF -1031.8673461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0684 0.9185 4.7915 5.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8729 -90.2982 -102.8264 1.9586 4.0134 -1.7517

JOB |

Energies

Energy Value Units
SCF Done: -1031.86734610 Eh

Energy Value Units
HF -1031.8673461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0684 0.9185 4.7915 5.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8729 -90.2982 -102.8264 1.9586 4.0134 -1.7517

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1031.91776121 Eh

Energy Value Units
HF -1031.9177612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1322 0.9451 4.8084 5.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5513 -90.3429 -102.2597 2.0235 4.2561 -1.6754

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