GENERAL INFO

Title: prosulfocarb_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256660
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21NOS
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: -1074.60005368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6629 -0.9298 -2.6601 3.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1924 -107.5653 -115.7559 -2.7508 0.1703 -3.4798

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Energies

Energy Value Units
SCF Done: -1074.60005368 Eh
Zero-point correction 0.325885 Eh
Thermal correction to Energy 0.344582 Eh
Thermal correction to Enthalpy 0.345526 Eh
Thermal correction to Gibbs Free Energy 0.274592 Eh
Sum of electronic and zero-point Energies -1074.274169 Eh
Sum of electronic and thermal Energies -1074.255472 Eh
Sum of electronic and thermal Enthalpies -1074.254528 Eh
Sum of electronic and thermal Free Energies -1074.325462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6629 -0.9298 -2.6601 3.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1924 -107.5653 -115.7559 -2.7508 0.1703 -3.4798

JOB |

Energies

Energy Value Units
SCF Done: -1074.60005368 Eh

Energy Value Units
HF -1074.6000537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6629 -0.9298 -2.6601 3.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1924 -107.5653 -115.7559 -2.7508 0.1703 -3.4798

JOB |

Energies

Energy Value Units
SCF Done: -1074.60005368 Eh

Energy Value Units
HF -1074.6000537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6629 -0.9298 -2.6601 3.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1924 -107.5653 -115.7559 -2.7508 0.1703 -3.4798

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1074.65029748 Eh

Energy Value Units
HF -1074.6502975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6439 -0.9606 -2.6251 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2967 -107.4401 -115.4642 -2.6911 0.2771 -3.4604

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