GENERAL INFO

Title: Imicyafos_CONF616_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388332
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: -1541.23360575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7922 4.3769 -9.4693 10.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3748 -115.8795 -142.2322 12.8743 -29.7993 15.0381

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Energies

Energy Value Units
SCF Done: -1541.23360575 Eh
Zero-point correction 0.329036 Eh
Thermal correction to Energy 0.352070 Eh
Thermal correction to Enthalpy 0.353015 Eh
Thermal correction to Gibbs Free Energy 0.270995 Eh
Sum of electronic and zero-point Energies -1540.904569 Eh
Sum of electronic and thermal Energies -1540.881535 Eh
Sum of electronic and thermal Enthalpies -1540.880591 Eh
Sum of electronic and thermal Free Energies -1540.962611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7922 4.3769 -9.4693 10.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3748 -115.8795 -142.2322 12.8743 -29.7993 15.0381

JOB |

Energies

Energy Value Units
SCF Done: -1541.23360575 Eh

Energy Value Units
HF -1541.2336058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7922 4.3769 -9.4693 10.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3748 -115.8795 -142.2322 12.8743 -29.7993 15.0381

JOB |

Energies

Energy Value Units
SCF Done: -1541.23360575 Eh

Energy Value Units
HF -1541.2336058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7922 4.3769 -9.4693 10.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3748 -115.8795 -142.2322 12.8743 -29.7993 15.0381

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1541.32503046 Eh

Energy Value Units
HF -1541.3250305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6217 4.3077 -9.2694 10.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8213 -115.6225 -141.5489 12.9842 -29.8595 14.8307

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