GENERAL INFO

Title: carboxin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424358
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13NO2S
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: -1068.74829251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4557 -4.7111 2.1187 6.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9830 -100.2722 -104.0781 -5.7547 -1.0391 -2.5244

JOB |

Energies

Energy Value Units
SCF Done: -1068.74829251 Eh
Zero-point correction 0.230048 Eh
Thermal correction to Energy 0.244811 Eh
Thermal correction to Enthalpy 0.245756 Eh
Thermal correction to Gibbs Free Energy 0.186198 Eh
Sum of electronic and zero-point Energies -1068.518244 Eh
Sum of electronic and thermal Energies -1068.503481 Eh
Sum of electronic and thermal Enthalpies -1068.502537 Eh
Sum of electronic and thermal Free Energies -1068.562095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4557 -4.7111 2.1187 6.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9830 -100.2722 -104.0781 -5.7547 -1.0391 -2.5244

JOB |

Energies

Energy Value Units
SCF Done: -1068.74829251 Eh

Energy Value Units
HF -1068.7482925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4557 -4.7111 2.1187 6.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9829 -100.2722 -104.0781 -5.7547 -1.0391 -2.5244

JOB |

Energies

Energy Value Units
SCF Done: -1068.74829251 Eh

Energy Value Units
HF -1068.7482925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4557 -4.7111 2.1187 6.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9829 -100.2722 -104.0781 -5.7547 -1.0391 -2.5244

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1068.80164554 Eh

Energy Value Units
HF -1068.8016455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5321 -4.5810 2.1142 6.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0589 -100.2244 -103.6535 -5.3756 -0.9288 -2.4123

Report data Creative Commons License
This HTML file Creative Commons License