GENERAL INFO

Title: Imicyafos_CONF533_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388333
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21N4O2PS
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: -1541.23399312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 5.7898 6.4496 8.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0361 -132.0686 -141.7954 -21.2117 -30.3001 -17.9772

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Energies

Energy Value Units
SCF Done: -1541.23399312 Eh
Zero-point correction 0.329240 Eh
Thermal correction to Energy 0.352128 Eh
Thermal correction to Enthalpy 0.353072 Eh
Thermal correction to Gibbs Free Energy 0.274098 Eh
Sum of electronic and zero-point Energies -1540.904753 Eh
Sum of electronic and thermal Energies -1540.881865 Eh
Sum of electronic and thermal Enthalpies -1540.880921 Eh
Sum of electronic and thermal Free Energies -1540.959895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 5.7898 6.4496 8.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0361 -132.0686 -141.7954 -21.2117 -30.3001 -17.9772

JOB |

Energies

Energy Value Units
SCF Done: -1541.23399312 Eh

Energy Value Units
HF -1541.2339931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 5.7898 6.4496 8.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0361 -132.0686 -141.7954 -21.2117 -30.3001 -17.9772

JOB |

Energies

Energy Value Units
SCF Done: -1541.23399312 Eh

Energy Value Units
HF -1541.2339931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 5.7898 6.4496 8.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0361 -132.0686 -141.7954 -21.2117 -30.3001 -17.9772

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.32497209 Eh

Energy Value Units
HF -1541.3249721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9253 5.6740 6.4164 8.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0894 -131.4613 -141.2726 -21.0536 -30.0525 -18.0219

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