GENERAL INFO

Title: Vamidothion_CONF308_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387730
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: -1809.48029292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8246 0.7609 0.2611 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0814 -116.6440 -113.4944 -13.1267 3.5680 -0.0744

JOB |

Energies

Energy Value Units
SCF Done: -1809.48029292 Eh
Zero-point correction 0.272564 Eh
Thermal correction to Energy 0.293822 Eh
Thermal correction to Enthalpy 0.294767 Eh
Thermal correction to Gibbs Free Energy 0.220573 Eh
Sum of electronic and zero-point Energies -1809.207729 Eh
Sum of electronic and thermal Energies -1809.186471 Eh
Sum of electronic and thermal Enthalpies -1809.185526 Eh
Sum of electronic and thermal Free Energies -1809.259720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8246 0.7609 0.2611 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0815 -116.6440 -113.4944 -13.1268 3.5680 -0.0744

JOB |

Energies

Energy Value Units
SCF Done: -1809.48029292 Eh

Energy Value Units
HF -1809.4802929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8246 0.7609 0.2611 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0814 -116.6440 -113.4944 -13.1268 3.5680 -0.0744

JOB |

Energies

Energy Value Units
SCF Done: -1809.48029292 Eh

Energy Value Units
HF -1809.4802929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8246 0.7609 0.2611 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0814 -116.6440 -113.4944 -13.1268 3.5680 -0.0744

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1809.57296040 Eh

Energy Value Units
HF -1809.5729604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9004 0.6196 0.2890 5.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3792 -116.2907 -113.0226 -12.6063 3.5232 -0.0671

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