GENERAL INFO

Title: Methiocarb_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388222
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: -1031.86753953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0846 0.8286 -0.8822 3.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9349 -90.3586 -100.9541 -3.0420 14.7308 1.6461

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Energies

Energy Value Units
SCF Done: -1031.86753953 Eh
Zero-point correction 0.241912 Eh
Thermal correction to Energy 0.259057 Eh
Thermal correction to Enthalpy 0.260001 Eh
Thermal correction to Gibbs Free Energy 0.195125 Eh
Sum of electronic and zero-point Energies -1031.625627 Eh
Sum of electronic and thermal Energies -1031.608482 Eh
Sum of electronic and thermal Enthalpies -1031.607538 Eh
Sum of electronic and thermal Free Energies -1031.672415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0846 0.8286 -0.8822 3.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9349 -90.3586 -100.9541 -3.0420 14.7308 1.6461

JOB |

Energies

Energy Value Units
SCF Done: -1031.86753953 Eh

Energy Value Units
HF -1031.8675395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0846 0.8286 -0.8822 3.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9349 -90.3586 -100.9541 -3.0420 14.7308 1.6461

JOB |

Energies

Energy Value Units
SCF Done: -1031.86753953 Eh

Energy Value Units
HF -1031.8675395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0846 0.8286 -0.8822 3.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9349 -90.3586 -100.9541 -3.0420 14.7308 1.6461

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1031.91795376 Eh

Energy Value Units
HF -1031.9179538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1384 0.8618 -0.9901 3.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4479 -90.4010 -100.4502 -3.1036 14.7542 1.5614

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