GENERAL INFO

Title: pyrimisulfan_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430953
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H19F2N3O6S
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: -1835.04371044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3577 1.7315 8.6363 10.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7725 -165.4042 -183.3680 0.2424 -19.2928 5.2377

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Energies

Energy Value Units
SCF Done: -1835.04371044 Eh
Zero-point correction 0.355388 Eh
Thermal correction to Energy 0.382815 Eh
Thermal correction to Enthalpy 0.383759 Eh
Thermal correction to Gibbs Free Energy 0.296689 Eh
Sum of electronic and zero-point Energies -1834.688322 Eh
Sum of electronic and thermal Energies -1834.660895 Eh
Sum of electronic and thermal Enthalpies -1834.659951 Eh
Sum of electronic and thermal Free Energies -1834.747022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3577 1.7315 8.6363 10.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7725 -165.4042 -183.3680 0.2424 -19.2927 5.2377

JOB |

Energies

Energy Value Units
SCF Done: -1835.04371044 Eh

Energy Value Units
HF -1835.0437104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3577 1.7315 8.6363 10.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7725 -165.4042 -183.3680 0.2424 -19.2927 5.2377

JOB |

Energies

Energy Value Units
SCF Done: -1835.04371044 Eh

Energy Value Units
HF -1835.0437104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3577 1.7315 8.6363 10.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7725 -165.4042 -183.3680 0.2424 -19.2927 5.2377

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1835.19138641 Eh

Energy Value Units
HF -1835.1913864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3713 1.4630 8.3989 10.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8369 -164.3138 -181.9060 -0.3478 -18.4370 4.6120

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