GENERAL INFO

Title: dimethenamid_CONF112_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369560
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H18ClNO2S
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: -1531.99305901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9163 -8.6054 -0.0589 9.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6070 -137.1453 -108.6297 15.8247 7.8835 -1.7964

JOB |

Energies

Energy Value Units
SCF Done: -1531.99305901 Eh
Zero-point correction 0.285342 Eh
Thermal correction to Energy 0.304523 Eh
Thermal correction to Enthalpy 0.305468 Eh
Thermal correction to Gibbs Free Energy 0.237464 Eh
Sum of electronic and zero-point Energies -1531.707717 Eh
Sum of electronic and thermal Energies -1531.688536 Eh
Sum of electronic and thermal Enthalpies -1531.687591 Eh
Sum of electronic and thermal Free Energies -1531.755595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9163 -8.6054 -0.0589 9.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6070 -137.1453 -108.6297 15.8247 7.8835 -1.7964

JOB |

Energies

Energy Value Units
SCF Done: -1531.99305901 Eh

Energy Value Units
HF -1531.993059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9163 -8.6054 -0.0589 9.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6070 -137.1453 -108.6297 15.8247 7.8835 -1.7964

JOB |

Energies

Energy Value Units
SCF Done: -1531.99305901 Eh

Energy Value Units
HF -1531.993059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9163 -8.6054 -0.0589 9.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6070 -137.1453 -108.6297 15.8247 7.8835 -1.7964

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.04976413 Eh

Energy Value Units
HF -1532.0497641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8634 -8.3985 0.0057 8.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5214 -136.8388 -108.6334 15.3491 7.7700 -1.9079

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