GENERAL INFO

Title: Vamidothion_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387728
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: -1809.48189976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3771 -1.4535 0.4057 7.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1702 -120.2193 -113.2887 -6.8915 5.8854 -2.9183

JOB |

Energies

Energy Value Units
SCF Done: -1809.48189976 Eh
Zero-point correction 0.272814 Eh
Thermal correction to Energy 0.293982 Eh
Thermal correction to Enthalpy 0.294926 Eh
Thermal correction to Gibbs Free Energy 0.221237 Eh
Sum of electronic and zero-point Energies -1809.209086 Eh
Sum of electronic and thermal Energies -1809.187918 Eh
Sum of electronic and thermal Enthalpies -1809.186974 Eh
Sum of electronic and thermal Free Energies -1809.260663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3771 -1.4536 0.4057 7.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1702 -120.2192 -113.2887 -6.8915 5.8854 -2.9183

JOB |

Energies

Energy Value Units
SCF Done: -1809.48189976 Eh

Energy Value Units
HF -1809.4818998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3771 -1.4535 0.4057 7.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1703 -120.2193 -113.2887 -6.8915 5.8854 -2.9183

JOB |

Energies

Energy Value Units
SCF Done: -1809.48189976 Eh

Energy Value Units
HF -1809.4818998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3771 -1.4535 0.4057 7.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1703 -120.2193 -113.2887 -6.8915 5.8854 -2.9183

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1809.57451753 Eh

Energy Value Units
HF -1809.5745175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2641 -1.3561 0.3555 7.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3317 -119.5847 -112.9447 -7.0125 5.9097 -2.7872

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