GENERAL INFO

Title: pyroxasulfone_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369270
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14F5N3O4S
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: -1828.64432871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6807 10.4915 -4.4909 13.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5612 -162.1896 -152.2710 -4.5855 21.2183 -1.3048

JOB |

Energies

Energy Value Units
SCF Done: -1828.64432871 Eh
Zero-point correction 0.275585 Eh
Thermal correction to Energy 0.300010 Eh
Thermal correction to Enthalpy 0.300954 Eh
Thermal correction to Gibbs Free Energy 0.219788 Eh
Sum of electronic and zero-point Energies -1828.368744 Eh
Sum of electronic and thermal Energies -1828.344319 Eh
Sum of electronic and thermal Enthalpies -1828.343374 Eh
Sum of electronic and thermal Free Energies -1828.424541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6807 10.4915 -4.4909 13.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5612 -162.1896 -152.2710 -4.5855 21.2183 -1.3048

JOB |

Energies

Energy Value Units
SCF Done: -1828.64432871 Eh

Energy Value Units
HF -1828.6443287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6807 10.4915 -4.4909 13.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5612 -162.1896 -152.2710 -4.5855 21.2183 -1.3048

JOB |

Energies

Energy Value Units
SCF Done: -1828.64432871 Eh

Energy Value Units
HF -1828.6443287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6807 10.4915 -4.4909 13.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5612 -162.1896 -152.2710 -4.5855 21.2183 -1.3048

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1828.78305002 Eh

Energy Value Units
HF -1828.78305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6031 10.1717 -4.3540 12.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4451 -160.5159 -151.0039 -4.5939 20.6389 -1.1854

Report data Creative Commons License
This HTML file Creative Commons License