GENERAL INFO

Title: Triazophos_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387754
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1596.78641647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3336 -1.9358 -5.9351 7.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8101 -117.1217 -142.0592 -6.7415 15.5350 -3.8432

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Energies

Energy Value Units
SCF Done: -1596.78641647 Eh
Zero-point correction 0.279273 Eh
Thermal correction to Energy 0.299689 Eh
Thermal correction to Enthalpy 0.300633 Eh
Thermal correction to Gibbs Free Energy 0.225923 Eh
Sum of electronic and zero-point Energies -1596.507143 Eh
Sum of electronic and thermal Energies -1596.486728 Eh
Sum of electronic and thermal Enthalpies -1596.485784 Eh
Sum of electronic and thermal Free Energies -1596.560493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3336 -1.9358 -5.9351 7.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8101 -117.1217 -142.0592 -6.7415 15.5351 -3.8432

JOB |

Energies

Energy Value Units
SCF Done: -1596.78641647 Eh

Energy Value Units
HF -1596.7864165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3336 -1.9358 -5.9351 7.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8101 -117.1217 -142.0592 -6.7415 15.5350 -3.8432

JOB |

Energies

Energy Value Units
SCF Done: -1596.78641647 Eh

Energy Value Units
HF -1596.7864165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3336 -1.9358 -5.9351 7.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8101 -117.1217 -142.0592 -6.7415 15.5350 -3.8432

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1596.88577849 Eh

Energy Value Units
HF -1596.8857785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1303 -1.7237 -5.8950 7.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7999 -116.8386 -141.3124 -7.0198 15.4079 -3.5266

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