GENERAL INFO

Title: Disulfoton_CONF166_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388519
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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: -2003.01891177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3085 0.9921 0.2428 2.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3572 -111.1783 -120.6832 -2.6634 -0.7044 -3.0276

JOB |

Energies

Energy Value Units
SCF Done: -2003.01891177 Eh
Zero-point correction 0.271241 Eh
Thermal correction to Energy 0.291127 Eh
Thermal correction to Enthalpy 0.292071 Eh
Thermal correction to Gibbs Free Energy 0.219332 Eh
Sum of electronic and zero-point Energies -2002.747670 Eh
Sum of electronic and thermal Energies -2002.727785 Eh
Sum of electronic and thermal Enthalpies -2002.726841 Eh
Sum of electronic and thermal Free Energies -2002.799579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3085 0.9921 0.2428 2.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3572 -111.1783 -120.6832 -2.6634 -0.7044 -3.0276

JOB |

Energies

Energy Value Units
SCF Done: -2003.01891177 Eh

Energy Value Units
HF -2003.0189118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3085 0.9921 0.2428 2.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3572 -111.1783 -120.6832 -2.6634 -0.7044 -3.0276

JOB |

Energies

Energy Value Units
SCF Done: -2003.01891177 Eh

Energy Value Units
HF -2003.0189118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3085 0.9921 0.2428 2.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3572 -111.1783 -120.6832 -2.6634 -0.7044 -3.0276

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2003.09649634 Eh

Energy Value Units
HF -2003.0964963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2732 0.9828 0.0749 2.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7029 -110.8024 -119.8196 -2.5953 -1.0069 -2.9186

Report data Creative Commons License
This HTML file Creative Commons License