GENERAL INFO

Title: dimethenamid_CONF124_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369559
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: -1531.99141645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8472 -7.1393 -2.1373 7.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5047 -142.8142 -109.0894 2.9060 13.3417 -1.8504

JOB |

Energies

Energy Value Units
SCF Done: -1531.99141645 Eh
Zero-point correction 0.284950 Eh
Thermal correction to Energy 0.304384 Eh
Thermal correction to Enthalpy 0.305328 Eh
Thermal correction to Gibbs Free Energy 0.236415 Eh
Sum of electronic and zero-point Energies -1531.706467 Eh
Sum of electronic and thermal Energies -1531.687032 Eh
Sum of electronic and thermal Enthalpies -1531.686088 Eh
Sum of electronic and thermal Free Energies -1531.755002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8472 -7.1393 -2.1373 7.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5047 -142.8142 -109.0894 2.9060 13.3417 -1.8504

JOB |

Energies

Energy Value Units
SCF Done: -1531.99141645 Eh

Energy Value Units
HF -1531.9914164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8472 -7.1393 -2.1373 7.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5047 -142.8142 -109.0894 2.9060 13.3417 -1.8504

JOB |

Energies

Energy Value Units
SCF Done: -1531.99141645 Eh

Energy Value Units
HF -1531.9914164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8472 -7.1393 -2.1373 7.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5047 -142.8142 -109.0894 2.9060 13.3417 -1.8504

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.04827466 Eh

Energy Value Units
HF -1532.0482747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7999 -7.0439 -1.9647 7.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3903 -142.3063 -108.9965 2.9058 12.8139 -1.9504

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