GENERAL INFO

Title: Carbosulfan_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388712
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: -1515.19553611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2243 3.5497 4.3812 5.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3037 -162.0128 -173.4481 0.3985 5.0247 6.6554

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Energies

Energy Value Units
SCF Done: -1515.19553611 Eh
Zero-point correction 0.497383 Eh
Thermal correction to Energy 0.526128 Eh
Thermal correction to Enthalpy 0.527072 Eh
Thermal correction to Gibbs Free Energy 0.436260 Eh
Sum of electronic and zero-point Energies -1514.698153 Eh
Sum of electronic and thermal Energies -1514.669409 Eh
Sum of electronic and thermal Enthalpies -1514.668464 Eh
Sum of electronic and thermal Free Energies -1514.759277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2243 3.5497 4.3812 5.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3037 -162.0128 -173.4480 0.3985 5.0248 6.6554

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Energies

Energy Value Units
SCF Done: -1515.19553611 Eh

Energy Value Units
HF -1515.1955361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2243 3.5497 4.3812 5.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3037 -162.0128 -173.4481 0.3985 5.0247 6.6554

JOB |

Energies

Energy Value Units
SCF Done: -1515.19553611 Eh

Energy Value Units
HF -1515.1955361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2243 3.5497 4.3812 5.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3037 -162.0128 -173.4481 0.3985 5.0247 6.6554

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1515.28099700 Eh

Energy Value Units
HF -1515.280997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 3.4600 4.3906 5.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8572 -161.9340 -173.0351 0.4744 4.7839 6.4508

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