GENERAL INFO

Title: oxycarboxin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423920
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13NO4S
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: -1219.19127243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0630 0.9935 -4.2372 7.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3410 -119.5981 -118.5586 -0.6095 -0.4104 1.7358

JOB |

Energies

Energy Value Units
SCF Done: -1219.19127243 Eh
Zero-point correction 0.238859 Eh
Thermal correction to Energy 0.255303 Eh
Thermal correction to Enthalpy 0.256247 Eh
Thermal correction to Gibbs Free Energy 0.193194 Eh
Sum of electronic and zero-point Energies -1218.952413 Eh
Sum of electronic and thermal Energies -1218.935970 Eh
Sum of electronic and thermal Enthalpies -1218.935025 Eh
Sum of electronic and thermal Free Energies -1218.998078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0630 0.9935 -4.2372 7.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3410 -119.5982 -118.5586 -0.6095 -0.4104 1.7358

JOB |

Energies

Energy Value Units
SCF Done: -1219.19127243 Eh

Energy Value Units
HF -1219.1912724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0630 0.9935 -4.2372 7.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3410 -119.5982 -118.5586 -0.6095 -0.4104 1.7358

JOB |

Energies

Energy Value Units
SCF Done: -1219.19127243 Eh

Energy Value Units
HF -1219.1912724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0630 0.9935 -4.2372 7.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3410 -119.5982 -118.5586 -0.6095 -0.4104 1.7358

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1219.29412632 Eh

Energy Value Units
HF -1219.2941263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9584 0.9004 -4.1875 7.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1190 -118.7434 -117.5702 -0.9603 -0.2771 1.5869

Report data Creative Commons License
This HTML file Creative Commons License