GENERAL INFO

Title: pyrimisulfan_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430952
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: -1835.04371040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3599 1.7336 8.6352 10.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7970 -165.3713 -183.3772 0.2685 -19.2692 5.2311

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Energies

Energy Value Units
SCF Done: -1835.04371040 Eh
Zero-point correction 0.355382 Eh
Thermal correction to Energy 0.382816 Eh
Thermal correction to Enthalpy 0.383760 Eh
Thermal correction to Gibbs Free Energy 0.296632 Eh
Sum of electronic and zero-point Energies -1834.688329 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 -1834.747078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3599 1.7336 8.6352 10.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7970 -165.3713 -183.3772 0.2685 -19.2692 5.2311

JOB |

Energies

Energy Value Units
SCF Done: -1835.04371040 Eh

Energy Value Units
HF -1835.0437104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3599 1.7336 8.6352 10.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7970 -165.3713 -183.3772 0.2685 -19.2692 5.2311

JOB |

Energies

Energy Value Units
SCF Done: -1835.04371040 Eh

Energy Value Units
HF -1835.0437104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3599 1.7336 8.6352 10.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7970 -165.3713 -183.3772 0.2685 -19.2692 5.2311

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1835.19138175 Eh

Energy Value Units
HF -1835.1913817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3732 1.4649 8.3977 10.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8601 -164.2829 -181.9144 -0.3225 -18.4141 4.6060

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