GENERAL INFO

Title: Methiocarb_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388219
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

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Energies

Energy Value Units
SCF Done: -1031.86349150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2674 0.8087 -1.0441 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8185 -89.8601 -101.0968 2.9273 -15.6852 1.6970

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Energies

Energy Value Units
SCF Done: -1031.86349150 Eh
Zero-point correction 0.242048 Eh
Thermal correction to Energy 0.259123 Eh
Thermal correction to Enthalpy 0.260067 Eh
Thermal correction to Gibbs Free Energy 0.195638 Eh
Sum of electronic and zero-point Energies -1031.621444 Eh
Sum of electronic and thermal Energies -1031.604369 Eh
Sum of electronic and thermal Enthalpies -1031.603424 Eh
Sum of electronic and thermal Free Energies -1031.667853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2674 0.8087 -1.0441 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8185 -89.8601 -101.0968 2.9273 -15.6852 1.6970

JOB |

Energies

Energy Value Units
SCF Done: -1031.86349150 Eh

Energy Value Units
HF -1031.8634915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2674 0.8087 -1.0441 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8185 -89.8601 -101.0968 2.9273 -15.6852 1.6970

JOB |

Energies

Energy Value Units
SCF Done: -1031.86349150 Eh

Energy Value Units
HF -1031.8634915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2674 0.8087 -1.0441 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8185 -89.8601 -101.0968 2.9273 -15.6852 1.6970

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1031.91366414 Eh

Energy Value Units
HF -1031.9136641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3285 0.8478 -1.1620 3.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3096 -89.8913 -100.5866 3.0005 -15.7495 1.6111

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