GENERAL INFO

Title: Fosthiazate_CONF299_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388363
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H18NO3PS2
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: -1772.37346683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8452 -2.5660 3.4937 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0598 -102.5435 -133.0477 5.7591 -15.6796 -0.9654

JOB |

Energies

Energy Value Units
SCF Done: -1772.37346683 Eh
Zero-point correction 0.274509 Eh
Thermal correction to Energy 0.294031 Eh
Thermal correction to Enthalpy 0.294975 Eh
Thermal correction to Gibbs Free Energy 0.224958 Eh
Sum of electronic and zero-point Energies -1772.098958 Eh
Sum of electronic and thermal Energies -1772.079436 Eh
Sum of electronic and thermal Enthalpies -1772.078492 Eh
Sum of electronic and thermal Free Energies -1772.148509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8452 -2.5660 3.4937 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0598 -102.5435 -133.0477 5.7591 -15.6796 -0.9654

JOB |

Energies

Energy Value Units
SCF Done: -1772.37346683 Eh

Energy Value Units
HF -1772.3734668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8452 -2.5660 3.4937 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0598 -102.5435 -133.0477 5.7591 -15.6796 -0.9654

JOB |

Energies

Energy Value Units
SCF Done: -1772.37346683 Eh

Energy Value Units
HF -1772.3734668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8452 -2.5660 3.4937 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0598 -102.5435 -133.0477 5.7591 -15.6796 -0.9654

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1772.45814021 Eh

Energy Value Units
HF -1772.4581402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7643 -2.5027 3.3587 4.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7403 -102.1184 -132.1492 5.5036 -15.3893 -1.0085

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