GENERAL INFO

Title: Terbufos_CONF658_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387809
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H21O2PS3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2042.35277814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5325 5.1722 -0.0504 7.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2256 -122.1138 -115.5111 5.7680 2.7067 -3.3740

JOB |

Energies

Energy Value Units
SCF Done: -2042.35277814 Eh
Zero-point correction 0.297967 Eh
Thermal correction to Energy 0.318918 Eh
Thermal correction to Enthalpy 0.319863 Eh
Thermal correction to Gibbs Free Energy 0.247718 Eh
Sum of electronic and zero-point Energies -2042.054811 Eh
Sum of electronic and thermal Energies -2042.033860 Eh
Sum of electronic and thermal Enthalpies -2042.032916 Eh
Sum of electronic and thermal Free Energies -2042.105060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5325 5.1722 -0.0504 7.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2256 -122.1138 -115.5111 5.7680 2.7067 -3.3740

JOB |

Energies

Energy Value Units
SCF Done: -2042.35277814 Eh

Energy Value Units
HF -2042.3527781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5325 5.1722 -0.0504 7.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2256 -122.1138 -115.5111 5.7680 2.7067 -3.3740

JOB |

Energies

Energy Value Units
SCF Done: -2042.35277814 Eh

Energy Value Units
HF -2042.3527781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5325 5.1722 -0.0504 7.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2256 -122.1138 -115.5111 5.7680 2.7067 -3.3740

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2042.43097531 Eh

Energy Value Units
HF -2042.4309753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6149 5.1373 -0.1162 7.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8455 -121.6592 -115.0152 5.7117 2.5801 -3.2740

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