GENERAL INFO

Title: Cartap-hydrochloride_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343332
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H15N3O2S2
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: -1387.18173316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0773 -1.5123 -0.5544 2.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6346 -80.0999 -100.4631 -0.4241 8.7492 -9.7264

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Energies

Energy Value Units
SCF Done: -1387.18173316 Eh
Zero-point correction 0.232829 Eh
Thermal correction to Energy 0.250357 Eh
Thermal correction to Enthalpy 0.251301 Eh
Thermal correction to Gibbs Free Energy 0.186190 Eh
Sum of electronic and zero-point Energies -1386.948904 Eh
Sum of electronic and thermal Energies -1386.931376 Eh
Sum of electronic and thermal Enthalpies -1386.930432 Eh
Sum of electronic and thermal Free Energies -1386.995543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0773 -1.5123 -0.5544 2.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6346 -80.0999 -100.4631 -0.4241 8.7492 -9.7264

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Energies

Energy Value Units
SCF Done: -1387.18173316 Eh

Energy Value Units
HF -1387.1817332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0773 -1.5123 -0.5544 2.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6346 -80.0999 -100.4631 -0.4241 8.7492 -9.7264

JOB |

Energies

Energy Value Units
SCF Done: -1387.18173316 Eh

Energy Value Units
HF -1387.1817332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0773 -1.5123 -0.5544 2.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6346 -80.0999 -100.4631 -0.4241 8.7492 -9.7264

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1387.23246984 Eh

Energy Value Units
HF -1387.2324698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0932 -1.4335 -0.5797 2.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2660 -80.1456 -100.0739 -0.2502 8.7139 -9.5778

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