GENERAL INFO

Title: Phenthoate_CONF274_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388078
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H17O4PS2
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: -1906.54814544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3637 1.3124 -0.0860 3.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3434 -122.0400 -137.6761 -0.9385 -13.4921 -1.3673

JOB |

Energies

Energy Value Units
SCF Done: -1906.54814544 Eh
Zero-point correction 0.280483 Eh
Thermal correction to Energy 0.302418 Eh
Thermal correction to Enthalpy 0.303362 Eh
Thermal correction to Gibbs Free Energy 0.226394 Eh
Sum of electronic and zero-point Energies -1906.267662 Eh
Sum of electronic and thermal Energies -1906.245728 Eh
Sum of electronic and thermal Enthalpies -1906.244784 Eh
Sum of electronic and thermal Free Energies -1906.321752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3637 1.3124 -0.0860 3.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3434 -122.0400 -137.6761 -0.9385 -13.4921 -1.3673

JOB |

Energies

Energy Value Units
SCF Done: -1906.54814544 Eh

Energy Value Units
HF -1906.5481454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3637 1.3124 -0.0860 3.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3434 -122.0400 -137.6761 -0.9385 -13.4921 -1.3673

JOB |

Energies

Energy Value Units
SCF Done: -1906.54814544 Eh

Energy Value Units
HF -1906.5481454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3637 1.3124 -0.0860 3.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3434 -122.0400 -137.6761 -0.9385 -13.4921 -1.3673

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1906.64364696 Eh

Energy Value Units
HF -1906.643647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2934 1.3647 -0.0137 3.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8967 -122.1427 -136.5874 -1.0448 -13.5698 -0.8875

Report data Creative Commons License
This HTML file Creative Commons License