GENERAL INFO

Title: Carbosulfan_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388709
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

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Energies

Energy Value Units
SCF Done: -1515.19594509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 3.4490 -4.9414 6.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1681 -162.3653 -174.8288 -2.9148 3.5290 -8.7209

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Energies

Energy Value Units
SCF Done: -1515.19594509 Eh
Zero-point correction 0.497765 Eh
Thermal correction to Energy 0.526350 Eh
Thermal correction to Enthalpy 0.527294 Eh
Thermal correction to Gibbs Free Energy 0.438470 Eh
Sum of electronic and zero-point Energies -1514.698180 Eh
Sum of electronic and thermal Energies -1514.669595 Eh
Sum of electronic and thermal Enthalpies -1514.668651 Eh
Sum of electronic and thermal Free Energies -1514.757475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 3.4490 -4.9414 6.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1681 -162.3653 -174.8288 -2.9148 3.5290 -8.7209

JOB |

Energies

Energy Value Units
SCF Done: -1515.19594509 Eh

Energy Value Units
HF -1515.1959451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 3.4490 -4.9414 6.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1681 -162.3653 -174.8288 -2.9148 3.5290 -8.7209

JOB |

Energies

Energy Value Units
SCF Done: -1515.19594509 Eh

Energy Value Units
HF -1515.1959451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 3.4489 -4.9414 6.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1681 -162.3653 -174.8288 -2.9148 3.5290 -8.7209

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1515.28143386 Eh

Energy Value Units
HF -1515.2814339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2791 3.3657 -4.9176 5.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7785 -162.3066 -174.3488 -2.9157 3.3315 -8.4532

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