GENERAL INFO

Title: chinomethionat_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400543
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: -1366.03065716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2954 0.3403 0.0001 7.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1215 -100.5311 -101.5942 -0.4991 -0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1366.03065716 Eh
Zero-point correction 0.140526 Eh
Thermal correction to Energy 0.152680 Eh
Thermal correction to Enthalpy 0.153624 Eh
Thermal correction to Gibbs Free Energy 0.101488 Eh
Sum of electronic and zero-point Energies -1365.890131 Eh
Sum of electronic and thermal Energies -1365.877977 Eh
Sum of electronic and thermal Enthalpies -1365.877033 Eh
Sum of electronic and thermal Free Energies -1365.929169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2954 0.3403 0.0001 7.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1215 -100.5311 -101.5942 -0.4991 -0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1366.03065716 Eh

Energy Value Units
HF -1366.0306572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2954 0.3403 0.0001 7.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1215 -100.5311 -101.5942 -0.4991 -0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1366.03065716 Eh

Energy Value Units
HF -1366.0306572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2954 0.3403 0.0001 7.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1215 -100.5311 -101.5942 -0.4991 -0.0004 -0.0001

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1366.08692463 Eh

Energy Value Units
HF -1366.0869246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1512 0.3138 0.0001 7.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8590 -99.7768 -101.0557 -0.5923 -0.0004 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License