GENERAL INFO

Title: pyroxasulfone_CONF66_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256652
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

JOB |

Energies

Energy Value Units
SCF Done: -1828.61344087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1370 -2.4139 -0.4299 3.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6458 -169.5941 -158.2742 -5.0307 -9.9788 -3.1402

JOB |

Energies

Energy Value Units
SCF Done: -1828.61344087 Eh
Zero-point correction 0.274895 Eh
Thermal correction to Energy 0.299898 Eh
Thermal correction to Enthalpy 0.300842 Eh
Thermal correction to Gibbs Free Energy 0.215314 Eh
Sum of electronic and zero-point Energies -1828.338546 Eh
Sum of electronic and thermal Energies -1828.313543 Eh
Sum of electronic and thermal Enthalpies -1828.312599 Eh
Sum of electronic and thermal Free Energies -1828.398126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1370 -2.4139 -0.4299 3.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6458 -169.5941 -158.2742 -5.0307 -9.9788 -3.1402

JOB |

Energies

Energy Value Units
SCF Done: -1828.61344087 Eh

Energy Value Units
HF -1828.6134409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1370 -2.4139 -0.4299 3.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6458 -169.5941 -158.2742 -5.0307 -9.9788 -3.1402

JOB |

Energies

Energy Value Units
SCF Done: -1828.61344087 Eh

Energy Value Units
HF -1828.6134409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1370 -2.4139 -0.4299 3.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6458 -169.5941 -158.2742 -5.0307 -9.9788 -3.1402

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1828.75743410 Eh

Energy Value Units
HF -1828.7574341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0746 -2.4136 -0.3896 3.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9708 -167.4978 -156.6306 -5.0913 -9.5538 -2.9464

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