GENERAL INFO

Title: pyroxasulfone_CONF68_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369278
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: -1828.61344085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1375 -2.4096 -0.4292 3.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6450 -169.5947 -158.2750 5.0598 9.9786 -3.1507

JOB |

Energies

Energy Value Units
SCF Done: -1828.61344085 Eh
Zero-point correction 0.274893 Eh
Thermal correction to Energy 0.299898 Eh
Thermal correction to Enthalpy 0.300842 Eh
Thermal correction to Gibbs Free Energy 0.215294 Eh
Sum of electronic and zero-point Energies -1828.338548 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 -1828.398147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1375 -2.4096 -0.4292 3.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6450 -169.5947 -158.2750 5.0598 9.9786 -3.1507

JOB |

Energies

Energy Value Units
SCF Done: -1828.61344085 Eh

Energy Value Units
HF -1828.6134408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1375 -2.4096 -0.4292 3.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6450 -169.5947 -158.2750 5.0598 9.9786 -3.1507

JOB |

Energies

Energy Value Units
SCF Done: -1828.61344085 Eh

Energy Value Units
HF -1828.6134408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1375 -2.4096 -0.4292 3.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6450 -169.5947 -158.2750 5.0598 9.9786 -3.1507

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1828.75743548 Eh

Energy Value Units
HF -1828.7574355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0752 -2.4095 -0.3889 3.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9702 -167.4982 -156.6314 5.1191 9.5536 -2.9563

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