GENERAL INFO

Title: pyrimisulfan_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430954
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: -1835.04371025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3570 1.7290 8.6333 10.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7634 -165.4029 -183.3660 0.2351 -19.2927 5.2303

JOB |

Energies

Energy Value Units
SCF Done: -1835.04371025 Eh
Zero-point correction 0.355388 Eh
Thermal correction to Energy 0.382816 Eh
Thermal correction to Enthalpy 0.383760 Eh
Thermal correction to Gibbs Free Energy 0.296684 Eh
Sum of electronic and zero-point Energies -1834.688322 Eh
Sum of electronic and thermal Energies -1834.660894 Eh
Sum of electronic and thermal Enthalpies -1834.659950 Eh
Sum of electronic and thermal Free Energies -1834.747026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3570 1.7290 8.6333 10.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7634 -165.4029 -183.3660 0.2351 -19.2926 5.2303

JOB |

Energies

Energy Value Units
SCF Done: -1835.04371025 Eh

Energy Value Units
HF -1835.0437103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3570 1.7290 8.6333 10.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7634 -165.4029 -183.3660 0.2351 -19.2927 5.2303

JOB |

Energies

Energy Value Units
SCF Done: -1835.04371025 Eh

Energy Value Units
HF -1835.0437103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3570 1.7290 8.6333 10.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7634 -165.4029 -183.3660 0.2351 -19.2927 5.2303

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.19138373 Eh

Energy Value Units
HF -1835.1913837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3706 1.4606 8.3960 10.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8274 -164.3130 -181.9041 -0.3548 -18.4368 4.6046

Report data Creative Commons License
This HTML file Creative Commons License