GENERAL INFO

Title: pyroxasulfone_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369269
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: -1828.64432864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6786 10.4936 -4.4942 13.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5742 -162.1882 -152.2681 -4.5903 21.2239 -1.2911

JOB |

Energies

Energy Value Units
SCF Done: -1828.64432864 Eh
Zero-point correction 0.275587 Eh
Thermal correction to Energy 0.300012 Eh
Thermal correction to Enthalpy 0.300956 Eh
Thermal correction to Gibbs Free Energy 0.219789 Eh
Sum of electronic and zero-point Energies -1828.368742 Eh
Sum of electronic and thermal Energies -1828.344317 Eh
Sum of electronic and thermal Enthalpies -1828.343373 Eh
Sum of electronic and thermal Free Energies -1828.424539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6786 10.4936 -4.4942 13.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5742 -162.1882 -152.2681 -4.5903 21.2239 -1.2911

JOB |

Energies

Energy Value Units
SCF Done: -1828.64432864 Eh

Energy Value Units
HF -1828.6443286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6786 10.4936 -4.4942 13.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5742 -162.1882 -152.2681 -4.5903 21.2239 -1.2911

JOB |

Energies

Energy Value Units
SCF Done: -1828.64432864 Eh

Energy Value Units
HF -1828.6443286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6786 10.4936 -4.4942 13.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5742 -162.1882 -152.2681 -4.5903 21.2239 -1.2911

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1828.78304408 Eh

Energy Value Units
HF -1828.7830441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6010 10.1738 -4.3572 12.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4572 -160.5144 -151.0012 -4.5986 20.6447 -1.1721

Report data Creative Commons License
This HTML file Creative Commons License