GENERAL INFO

Title: Famphur_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388439
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: -1959.66763234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9095 2.2966 3.2355 8.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3845 -117.7803 -140.6650 12.0585 22.5517 -4.4320

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Energies

Energy Value Units
SCF Done: -1959.66763234 Eh
Zero-point correction 0.266125 Eh
Thermal correction to Energy 0.287801 Eh
Thermal correction to Enthalpy 0.288745 Eh
Thermal correction to Gibbs Free Energy 0.212821 Eh
Sum of electronic and zero-point Energies -1959.401507 Eh
Sum of electronic and thermal Energies -1959.379832 Eh
Sum of electronic and thermal Enthalpies -1959.378888 Eh
Sum of electronic and thermal Free Energies -1959.454811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9095 2.2966 3.2355 8.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3845 -117.7803 -140.6650 12.0585 22.5517 -4.4320

JOB |

Energies

Energy Value Units
SCF Done: -1959.66763234 Eh

Energy Value Units
HF -1959.6676323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9095 2.2966 3.2355 8.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3845 -117.7803 -140.6650 12.0585 22.5517 -4.4320

JOB |

Energies

Energy Value Units
SCF Done: -1959.66763234 Eh

Energy Value Units
HF -1959.6676323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9095 2.2966 3.2355 8.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3845 -117.7803 -140.6650 12.0585 22.5517 -4.4320

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1959.81564794 Eh

Energy Value Units
HF -1959.8156479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7253 2.2088 2.8526 8.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8735 -117.3511 -139.4248 11.8558 22.9566 -4.3360

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