GENERAL INFO

Title: carboxin_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249529
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: -1068.74746096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3487 5.8991 -2.1892 6.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5100 -108.5734 -102.5964 1.3896 2.9706 -2.3235

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Energies

Energy Value Units
SCF Done: -1068.74746096 Eh
Zero-point correction 0.230601 Eh
Thermal correction to Energy 0.245189 Eh
Thermal correction to Enthalpy 0.246133 Eh
Thermal correction to Gibbs Free Energy 0.187470 Eh
Sum of electronic and zero-point Energies -1068.516860 Eh
Sum of electronic and thermal Energies -1068.502272 Eh
Sum of electronic and thermal Enthalpies -1068.501328 Eh
Sum of electronic and thermal Free Energies -1068.559991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3487 5.8991 -2.1892 6.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5100 -108.5734 -102.5964 1.3896 2.9706 -2.3235

JOB |

Energies

Energy Value Units
SCF Done: -1068.74746096 Eh

Energy Value Units
HF -1068.747461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3487 5.8991 -2.1892 6.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5100 -108.5734 -102.5964 1.3896 2.9706 -2.3235

JOB |

Energies

Energy Value Units
SCF Done: -1068.74746096 Eh

Energy Value Units
HF -1068.747461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3487 5.8991 -2.1892 6.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5100 -108.5734 -102.5964 1.3896 2.9706 -2.3235

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1068.80070234 Eh

Energy Value Units
HF -1068.8007023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3803 5.8985 -2.1223 6.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0028 -108.1392 -102.2723 1.0534 2.6911 -2.2000

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