GENERAL INFO

Title: Carbosulfan_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388711
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
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: -1515.19546099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2965 3.2795 -4.7256 5.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5206 -163.3154 -172.5512 -2.1975 3.9464 -8.6050

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Energies

Energy Value Units
SCF Done: -1515.19546099 Eh
Zero-point correction 0.497390 Eh
Thermal correction to Energy 0.526194 Eh
Thermal correction to Enthalpy 0.527139 Eh
Thermal correction to Gibbs Free Energy 0.436494 Eh
Sum of electronic and zero-point Energies -1514.698071 Eh
Sum of electronic and thermal Energies -1514.669267 Eh
Sum of electronic and thermal Enthalpies -1514.668322 Eh
Sum of electronic and thermal Free Energies -1514.758967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2965 3.2795 -4.7256 5.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5206 -163.3154 -172.5512 -2.1975 3.9464 -8.6050

JOB |

Energies

Energy Value Units
SCF Done: -1515.19546099 Eh

Energy Value Units
HF -1515.195461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2965 3.2795 -4.7256 5.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5206 -163.3154 -172.5512 -2.1975 3.9464 -8.6050

JOB |

Energies

Energy Value Units
SCF Done: -1515.19546099 Eh

Energy Value Units
HF -1515.195461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2965 3.2795 -4.7256 5.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5206 -163.3154 -172.5512 -2.1975 3.9464 -8.6050

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1515.28086775 Eh

Energy Value Units
HF -1515.2808677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4042 3.1835 -4.7204 5.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1055 -163.2302 -172.1163 -2.2482 3.7371 -8.3483

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