GENERAL INFO

Title: Imicyafos_CONF530_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388334
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: -1541.23399322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9674 5.7943 6.4452 8.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0470 -132.0756 -141.7868 -21.2303 -30.2928 -17.9738

JOB |

Energies

Energy Value Units
SCF Done: -1541.23399322 Eh
Zero-point correction 0.329244 Eh
Thermal correction to Energy 0.352131 Eh
Thermal correction to Enthalpy 0.353075 Eh
Thermal correction to Gibbs Free Energy 0.274115 Eh
Sum of electronic and zero-point Energies -1540.904749 Eh
Sum of electronic and thermal Energies -1540.881862 Eh
Sum of electronic and thermal Enthalpies -1540.880918 Eh
Sum of electronic and thermal Free Energies -1540.959878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9674 5.7943 6.4452 8.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0470 -132.0756 -141.7868 -21.2303 -30.2928 -17.9738

JOB |

Energies

Energy Value Units
SCF Done: -1541.23399322 Eh

Energy Value Units
HF -1541.2339932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9674 5.7943 6.4452 8.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0469 -132.0756 -141.7868 -21.2303 -30.2927 -17.9738

JOB |

Energies

Energy Value Units
SCF Done: -1541.23399322 Eh

Energy Value Units
HF -1541.2339932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9674 5.7943 6.4452 8.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0469 -132.0756 -141.7868 -21.2303 -30.2927 -17.9738

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.32497312 Eh

Energy Value Units
HF -1541.3249731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9243 5.6785 6.4120 8.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1005 -131.4688 -141.2638 -21.0718 -30.0454 -18.0186

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