GENERAL INFO

Title: carboxin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424355
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

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Energies

Energy Value Units
SCF Done: -1068.74829211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4492 -4.7086 2.1277 6.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9762 -100.3022 -104.0569 -5.7532 -1.0627 -2.5137

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Energies

Energy Value Units
SCF Done: -1068.74829211 Eh
Zero-point correction 0.230035 Eh
Thermal correction to Energy 0.244811 Eh
Thermal correction to Enthalpy 0.245755 Eh
Thermal correction to Gibbs Free Energy 0.186114 Eh
Sum of electronic and zero-point Energies -1068.518257 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 -1068.562178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4492 -4.7086 2.1277 6.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9762 -100.3022 -104.0569 -5.7532 -1.0627 -2.5137

JOB |

Energies

Energy Value Units
SCF Done: -1068.74829211 Eh

Energy Value Units
HF -1068.7482921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4492 -4.7086 2.1277 6.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9762 -100.3022 -104.0569 -5.7532 -1.0627 -2.5137

JOB |

Energies

Energy Value Units
SCF Done: -1068.74829211 Eh

Energy Value Units
HF -1068.7482921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4492 -4.7086 2.1277 6.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9762 -100.3022 -104.0569 -5.7532 -1.0627 -2.5137

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1068.80164635 Eh

Energy Value Units
HF -1068.8016463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5254 -4.5786 2.1234 6.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0536 -100.2522 -103.6335 -5.3745 -0.9515 -2.4014

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