GENERAL INFO

Title: pyroxasulfone_CONF75_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369277
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: -1828.61341231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2996 2.3205 -0.4335 4.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5249 -169.0038 -158.3147 -7.9290 10.1078 2.9984

JOB |

Energies

Energy Value Units
SCF Done: -1828.61341231 Eh
Zero-point correction 0.274890 Eh
Thermal correction to Energy 0.299893 Eh
Thermal correction to Enthalpy 0.300837 Eh
Thermal correction to Gibbs Free Energy 0.215348 Eh
Sum of electronic and zero-point Energies -1828.338523 Eh
Sum of electronic and thermal Energies -1828.313519 Eh
Sum of electronic and thermal Enthalpies -1828.312575 Eh
Sum of electronic and thermal Free Energies -1828.398064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2996 2.3205 -0.4335 4.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5249 -169.0038 -158.3147 -7.9290 10.1078 2.9984

JOB |

Energies

Energy Value Units
SCF Done: -1828.61341231 Eh

Energy Value Units
HF -1828.6134123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2996 2.3205 -0.4335 4.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5249 -169.0038 -158.3147 -7.9290 10.1078 2.9984

JOB |

Energies

Energy Value Units
SCF Done: -1828.61341231 Eh

Energy Value Units
HF -1828.6134123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2996 2.3205 -0.4335 4.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5249 -169.0038 -158.3147 -7.9290 10.1078 2.9984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1828.75740955 Eh

Energy Value Units
HF -1828.7574096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2367 2.3130 -0.3918 3.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8570 -166.9143 -156.6645 -7.8955 9.6727 2.8023

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