GENERAL INFO

Title: dimethenamid_CONF94_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369557
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: -1531.99156027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3207 -2.8347 -1.1645 7.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2400 -121.5004 -106.7914 -8.8567 5.4117 -1.5016

JOB |

Energies

Energy Value Units
SCF Done: -1531.99156027 Eh
Zero-point correction 0.284621 Eh
Thermal correction to Energy 0.304119 Eh
Thermal correction to Enthalpy 0.305063 Eh
Thermal correction to Gibbs Free Energy 0.236015 Eh
Sum of electronic and zero-point Energies -1531.706939 Eh
Sum of electronic and thermal Energies -1531.687441 Eh
Sum of electronic and thermal Enthalpies -1531.686497 Eh
Sum of electronic and thermal Free Energies -1531.755546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3207 -2.8347 -1.1645 7.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2400 -121.5004 -106.7914 -8.8567 5.4117 -1.5016

JOB |

Energies

Energy Value Units
SCF Done: -1531.99156027 Eh

Energy Value Units
HF -1531.9915603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3207 -2.8347 -1.1645 7.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2400 -121.5004 -106.7914 -8.8567 5.4117 -1.5016

JOB |

Energies

Energy Value Units
SCF Done: -1531.99156027 Eh

Energy Value Units
HF -1531.9915603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3207 -2.8347 -1.1645 7.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2400 -121.5004 -106.7914 -8.8567 5.4117 -1.5016

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.04821286 Eh

Energy Value Units
HF -1532.0482129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2134 -2.7307 -1.0437 7.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9297 -121.2601 -106.7510 -8.8604 5.0825 -1.4410

Report data Creative Commons License
This HTML file Creative Commons License