GENERAL INFO

Title: Fenthion_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388396
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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: -1753.84748314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0681 1.6744 -1.0925 2.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8752 -103.8464 -125.0620 -5.4832 -2.9896 4.5802

JOB |

Energies

Energy Value Units
SCF Done: -1753.84748314 Eh
Zero-point correction 0.239471 Eh
Thermal correction to Energy 0.258627 Eh
Thermal correction to Enthalpy 0.259571 Eh
Thermal correction to Gibbs Free Energy 0.188856 Eh
Sum of electronic and zero-point Energies -1753.608012 Eh
Sum of electronic and thermal Energies -1753.588857 Eh
Sum of electronic and thermal Enthalpies -1753.587912 Eh
Sum of electronic and thermal Free Energies -1753.658628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0681 1.6744 -1.0925 2.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8752 -103.8464 -125.0620 -5.4832 -2.9896 4.5802

JOB |

Energies

Energy Value Units
SCF Done: -1753.84748314 Eh

Energy Value Units
HF -1753.8474831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0681 1.6744 -1.0925 2.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8752 -103.8464 -125.0620 -5.4832 -2.9896 4.5802

JOB |

Energies

Energy Value Units
SCF Done: -1753.84748314 Eh

Energy Value Units
HF -1753.8474831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0681 1.6744 -1.0925 2.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8752 -103.8464 -125.0620 -5.4832 -2.9896 4.5802

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1753.93932383 Eh

Energy Value Units
HF -1753.9393238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0896 1.6928 -1.2422 2.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8564 -103.9160 -124.0207 -4.9533 -3.4076 4.3331

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