GENERAL INFO

Title: Vamidothion_CONF212_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387731
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H18NO4PS2
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: -1809.48019354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3836 1.8152 -1.9964 5.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4779 -109.6496 -114.4692 0.8650 2.0944 -3.5596

JOB |

Energies

Energy Value Units
SCF Done: -1809.48019354 Eh
Zero-point correction 0.272622 Eh
Thermal correction to Energy 0.293712 Eh
Thermal correction to Enthalpy 0.294656 Eh
Thermal correction to Gibbs Free Energy 0.221549 Eh
Sum of electronic and zero-point Energies -1809.207572 Eh
Sum of electronic and thermal Energies -1809.186482 Eh
Sum of electronic and thermal Enthalpies -1809.185538 Eh
Sum of electronic and thermal Free Energies -1809.258644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3836 1.8152 -1.9964 5.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4779 -109.6496 -114.4692 0.8650 2.0944 -3.5596

JOB |

Energies

Energy Value Units
SCF Done: -1809.48019354 Eh

Energy Value Units
HF -1809.4801935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3836 1.8152 -1.9964 5.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4779 -109.6496 -114.4692 0.8650 2.0944 -3.5596

JOB |

Energies

Energy Value Units
SCF Done: -1809.48019354 Eh

Energy Value Units
HF -1809.4801935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3836 1.8152 -1.9964 5.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4779 -109.6496 -114.4692 0.8650 2.0944 -3.5596

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1809.57293573 Eh

Energy Value Units
HF -1809.5729357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5041 1.6784 -1.8535 5.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0008 -109.2322 -113.9746 1.3541 1.5102 -3.4926

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