GENERAL INFO

Title: Phorate_CONF702_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388065
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H17O2PS3
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: -1963.68668488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0369 1.4689 -0.3364 2.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0949 -100.4252 -119.7171 -5.2858 -2.6886 -0.4609

JOB |

Energies

Energy Value Units
SCF Done: -1963.68668488 Eh
Zero-point correction 0.242413 Eh
Thermal correction to Energy 0.261146 Eh
Thermal correction to Enthalpy 0.262090 Eh
Thermal correction to Gibbs Free Energy 0.192077 Eh
Sum of electronic and zero-point Energies -1963.444272 Eh
Sum of electronic and thermal Energies -1963.425539 Eh
Sum of electronic and thermal Enthalpies -1963.424595 Eh
Sum of electronic and thermal Free Energies -1963.494608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0369 1.4689 -0.3364 2.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0949 -100.4252 -119.7171 -5.2858 -2.6887 -0.4609

JOB |

Energies

Energy Value Units
SCF Done: -1963.68668488 Eh

Energy Value Units
HF -1963.6866849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0369 1.4689 -0.3364 2.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0949 -100.4252 -119.7171 -5.2858 -2.6886 -0.4609

JOB |

Energies

Energy Value Units
SCF Done: -1963.68668488 Eh

Energy Value Units
HF -1963.6866849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0369 1.4689 -0.3364 2.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0949 -100.4252 -119.7171 -5.2858 -2.6886 -0.4609

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1963.76251509 Eh

Energy Value Units
HF -1963.7625151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9639 1.4836 -0.4961 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6024 -100.2446 -118.6141 -5.0873 -2.7934 -0.4649

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