GENERAL INFO

Title: pyroxasulfone_CONF90_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369267
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: -1828.64543693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2948 11.4385 4.0626 15.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6216 -162.0633 -158.1372 -1.8032 -1.6919 -6.2028

JOB |

Energies

Energy Value Units
SCF Done: -1828.64543693 Eh
Zero-point correction 0.275485 Eh
Thermal correction to Energy 0.300027 Eh
Thermal correction to Enthalpy 0.300971 Eh
Thermal correction to Gibbs Free Energy 0.218775 Eh
Sum of electronic and zero-point Energies -1828.369952 Eh
Sum of electronic and thermal Energies -1828.345410 Eh
Sum of electronic and thermal Enthalpies -1828.344466 Eh
Sum of electronic and thermal Free Energies -1828.426662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2948 11.4385 4.0626 15.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6216 -162.0633 -158.1372 -1.8032 -1.6919 -6.2028

JOB |

Energies

Energy Value Units
SCF Done: -1828.64543693 Eh

Energy Value Units
HF -1828.6454369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2948 11.4385 4.0626 15.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6216 -162.0633 -158.1372 -1.8032 -1.6919 -6.2028

JOB |

Energies

Energy Value Units
SCF Done: -1828.64543693 Eh

Energy Value Units
HF -1828.6454369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2948 11.4385 4.0626 15.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6216 -162.0633 -158.1372 -1.8032 -1.6919 -6.2028

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1828.78444459 Eh

Energy Value Units
HF -1828.7844446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1095 11.0950 3.9382 15.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9552 -160.4091 -156.6084 -1.8107 -1.4808 -6.0894

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