GENERAL INFO

Title: Famphur_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388438
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H16NO5PS2
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: -1959.66817521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9776 -1.0816 -0.4850 7.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0147 -126.1119 -135.2822 -25.3403 32.4629 9.2606

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Energies

Energy Value Units
SCF Done: -1959.66817521 Eh
Zero-point correction 0.266385 Eh
Thermal correction to Energy 0.287905 Eh
Thermal correction to Enthalpy 0.288849 Eh
Thermal correction to Gibbs Free Energy 0.213899 Eh
Sum of electronic and zero-point Energies -1959.401790 Eh
Sum of electronic and thermal Energies -1959.380271 Eh
Sum of electronic and thermal Enthalpies -1959.379326 Eh
Sum of electronic and thermal Free Energies -1959.454276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9776 -1.0816 -0.4850 7.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0147 -126.1119 -135.2822 -25.3403 32.4629 9.2606

JOB |

Energies

Energy Value Units
SCF Done: -1959.66817521 Eh

Energy Value Units
HF -1959.6681752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9776 -1.0816 -0.4850 7.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0147 -126.1119 -135.2822 -25.3403 32.4629 9.2606

JOB |

Energies

Energy Value Units
SCF Done: -1959.66817521 Eh

Energy Value Units
HF -1959.6681752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9776 -1.0816 -0.4850 7.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0147 -126.1119 -135.2822 -25.3403 32.4629 9.2606

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1959.81651790 Eh

Energy Value Units
HF -1959.8165179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8839 -0.8835 -0.4912 6.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9882 -125.5865 -134.1176 -25.2386 31.5838 9.1927

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