GENERAL INFO

Title: chinomethionat_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400542
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H6N2OS2
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: -1366.03065714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2892 0.3404 -0.0007 7.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0957 -100.5349 -101.5955 0.4995 0.0021 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1366.03065714 Eh
Zero-point correction 0.140522 Eh
Thermal correction to Energy 0.152677 Eh
Thermal correction to Enthalpy 0.153621 Eh
Thermal correction to Gibbs Free Energy 0.101483 Eh
Sum of electronic and zero-point Energies -1365.890135 Eh
Sum of electronic and thermal Energies -1365.877980 Eh
Sum of electronic and thermal Enthalpies -1365.877036 Eh
Sum of electronic and thermal Free Energies -1365.929174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2892 0.3404 -0.0007 7.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0957 -100.5349 -101.5955 0.4995 0.0021 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1366.03065714 Eh

Energy Value Units
HF -1366.0306571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2892 0.3404 -0.0007 7.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0957 -100.5349 -101.5955 0.4995 0.0021 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1366.03065714 Eh

Energy Value Units
HF -1366.0306571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2892 0.3404 -0.0007 7.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0957 -100.5349 -101.5955 0.4995 0.0021 0.0019

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1366.08692132 Eh

Energy Value Units
HF -1366.0869213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1452 0.3139 -0.0007 7.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8346 -99.7805 -101.0570 0.5927 0.0019 0.0017

Report data Creative Commons License
This HTML file Creative Commons License