GENERAL INFO

Title: Vamidothion_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387729
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: -1809.48112447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8228 -1.5346 0.7173 7.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3887 -117.4564 -118.2867 -4.9778 7.3134 -3.1855

JOB |

Energies

Energy Value Units
SCF Done: -1809.48112447 Eh
Zero-point correction 0.272784 Eh
Thermal correction to Energy 0.293966 Eh
Thermal correction to Enthalpy 0.294910 Eh
Thermal correction to Gibbs Free Energy 0.221482 Eh
Sum of electronic and zero-point Energies -1809.208341 Eh
Sum of electronic and thermal Energies -1809.187159 Eh
Sum of electronic and thermal Enthalpies -1809.186214 Eh
Sum of electronic and thermal Free Energies -1809.259643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8228 -1.5346 0.7173 7.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3887 -117.4564 -118.2867 -4.9778 7.3134 -3.1855

JOB |

Energies

Energy Value Units
SCF Done: -1809.48112447 Eh

Energy Value Units
HF -1809.4811245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8228 -1.5346 0.7173 7.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3887 -117.4564 -118.2867 -4.9777 7.3134 -3.1855

JOB |

Energies

Energy Value Units
SCF Done: -1809.48112447 Eh

Energy Value Units
HF -1809.4811245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8228 -1.5346 0.7173 7.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3887 -117.4564 -118.2867 -4.9777 7.3134 -3.1855

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1809.57350708 Eh

Energy Value Units
HF -1809.5735071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7451 -1.4231 0.7168 6.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4487 -116.9595 -117.7256 -5.1624 7.0837 -2.8751

Report data Creative Commons License
This HTML file Creative Commons License