GENERAL INFO

Title: Vamidothion_CONF102_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387732
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: -1809.48015626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1597 -0.3827 -0.8721 7.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2406 -115.9251 -118.1731 -4.5232 6.6940 -4.7126

JOB |

Energies

Energy Value Units
SCF Done: -1809.48015626 Eh
Zero-point correction 0.272633 Eh
Thermal correction to Energy 0.293894 Eh
Thermal correction to Enthalpy 0.294838 Eh
Thermal correction to Gibbs Free Energy 0.220122 Eh
Sum of electronic and zero-point Energies -1809.207523 Eh
Sum of electronic and thermal Energies -1809.186262 Eh
Sum of electronic and thermal Enthalpies -1809.185318 Eh
Sum of electronic and thermal Free Energies -1809.260035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1597 -0.3827 -0.8721 7.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2406 -115.9251 -118.1731 -4.5232 6.6940 -4.7126

JOB |

Energies

Energy Value Units
SCF Done: -1809.48015626 Eh

Energy Value Units
HF -1809.4801563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1597 -0.3827 -0.8721 7.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2406 -115.9251 -118.1731 -4.5232 6.6940 -4.7126

JOB |

Energies

Energy Value Units
SCF Done: -1809.48015626 Eh

Energy Value Units
HF -1809.4801563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1597 -0.3827 -0.8721 7.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2406 -115.9251 -118.1731 -4.5232 6.6940 -4.7126

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1809.57288696 Eh

Energy Value Units
HF -1809.572887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1549 -0.3763 -0.7243 7.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2146 -115.5772 -117.2688 -4.7425 6.2568 -4.4131

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