GENERAL INFO

Title: pyroxasulfone_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369273
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1828.63741360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1080 3.5716 -0.3276 4.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0350 -174.1814 -158.2474 -12.4947 12.5059 5.0284

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Energies

Energy Value Units
SCF Done: -1828.63741360 Eh
Zero-point correction 0.274459 Eh
Thermal correction to Energy 0.299296 Eh
Thermal correction to Enthalpy 0.300240 Eh
Thermal correction to Gibbs Free Energy 0.216407 Eh
Sum of electronic and zero-point Energies -1828.362954 Eh
Sum of electronic and thermal Energies -1828.338118 Eh
Sum of electronic and thermal Enthalpies -1828.337174 Eh
Sum of electronic and thermal Free Energies -1828.421007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1080 3.5716 -0.3276 4.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0350 -174.1814 -158.2474 -12.4947 12.5059 5.0284

JOB |

Energies

Energy Value Units
SCF Done: -1828.63741360 Eh

Energy Value Units
HF -1828.6374136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1080 3.5716 -0.3276 4.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0350 -174.1814 -158.2474 -12.4947 12.5059 5.0284

JOB |

Energies

Energy Value Units
SCF Done: -1828.63741360 Eh

Energy Value Units
HF -1828.6374136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1080 3.5716 -0.3276 4.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0350 -174.1814 -158.2474 -12.4947 12.5059 5.0284

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1828.77796645 Eh

Energy Value Units
HF -1828.7779665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0712 3.5449 -0.3055 4.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2952 -172.1530 -156.6817 -12.4110 12.1195 4.7326

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