GENERAL INFO

Title: Imicyafos_CONF695_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388331
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: -1541.23407140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0268 -5.4551 -8.8266 10.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4310 -114.3202 -150.3453 -3.0729 34.6086 3.2908

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Energies

Energy Value Units
SCF Done: -1541.23407140 Eh
Zero-point correction 0.329670 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 -1540.958753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0268 -5.4551 -8.8266 10.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4310 -114.3202 -150.3453 -3.0729 34.6086 3.2908

JOB |

Energies

Energy Value Units
SCF Done: -1541.23407140 Eh

Energy Value Units
HF -1541.2340714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0268 -5.4551 -8.8266 10.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4310 -114.3203 -150.3453 -3.0729 34.6086 3.2908

JOB |

Energies

Energy Value Units
SCF Done: -1541.23407140 Eh

Energy Value Units
HF -1541.2340714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0268 -5.4551 -8.8266 10.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4310 -114.3203 -150.3453 -3.0729 34.6086 3.2908

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.32527791 Eh

Energy Value Units
HF -1541.3252779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1693 -5.2751 -8.6572 10.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2982 -113.7087 -149.7562 -2.9321 34.4865 3.4666

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