GENERAL INFO

Title: Imicyafos_CONF696_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388330
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: -1541.23407142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0293 -5.4546 -8.8245 10.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4331 -114.3150 -150.3389 -3.0637 34.6068 3.2898

JOB |

Energies

Energy Value Units
SCF Done: -1541.23407142 Eh
Zero-point correction 0.329671 Eh
Thermal correction to Energy 0.352363 Eh
Thermal correction to Enthalpy 0.353307 Eh
Thermal correction to Gibbs Free Energy 0.275318 Eh
Sum of electronic and zero-point Energies -1540.904401 Eh
Sum of electronic and thermal Energies -1540.881708 Eh
Sum of electronic and thermal Enthalpies -1540.880764 Eh
Sum of electronic and thermal Free Energies -1540.958754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0293 -5.4546 -8.8245 10.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4331 -114.3150 -150.3389 -3.0637 34.6068 3.2898

JOB |

Energies

Energy Value Units
SCF Done: -1541.23407142 Eh

Energy Value Units
HF -1541.2340714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0293 -5.4546 -8.8245 10.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4331 -114.3150 -150.3389 -3.0637 34.6068 3.2898

JOB |

Energies

Energy Value Units
SCF Done: -1541.23407142 Eh

Energy Value Units
HF -1541.2340714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0293 -5.4546 -8.8245 10.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4331 -114.3150 -150.3389 -3.0637 34.6068 3.2898

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.32527617 Eh

Energy Value Units
HF -1541.3252762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1718 -5.2747 -8.6551 10.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3006 -113.7037 -149.7496 -2.9232 34.4847 3.4656

Report data Creative Commons License
This HTML file Creative Commons License