GENERAL INFO

Title: carboxin_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249530
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: -1068.74564040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6784 -5.8470 0.7543 6.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1046 -108.9188 -101.6000 17.4763 4.6129 7.6039

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Energies

Energy Value Units
SCF Done: -1068.74564040 Eh
Zero-point correction 0.230084 Eh
Thermal correction to Energy 0.244708 Eh
Thermal correction to Enthalpy 0.245652 Eh
Thermal correction to Gibbs Free Energy 0.187364 Eh
Sum of electronic and zero-point Energies -1068.515556 Eh
Sum of electronic and thermal Energies -1068.500933 Eh
Sum of electronic and thermal Enthalpies -1068.499989 Eh
Sum of electronic and thermal Free Energies -1068.558276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6784 -5.8470 0.7543 6.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1046 -108.9188 -101.6000 17.4763 4.6129 7.6039

JOB |

Energies

Energy Value Units
SCF Done: -1068.74564040 Eh

Energy Value Units
HF -1068.7456404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6784 -5.8470 0.7543 6.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1046 -108.9188 -101.6000 17.4763 4.6129 7.6039

JOB |

Energies

Energy Value Units
SCF Done: -1068.74564040 Eh

Energy Value Units
HF -1068.7456404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6784 -5.8470 0.7543 6.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1046 -108.9188 -101.6000 17.4763 4.6129 7.6039

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1068.79869036 Eh

Energy Value Units
HF -1068.7986904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6282 -5.7820 0.8193 6.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2665 -108.6182 -101.2519 17.3194 4.2724 7.2630

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