GENERAL INFO

Title: Cartap-hydrochloride_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343336
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: -1387.18173346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0661 -1.5126 -0.5535 2.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5856 -80.1107 -100.4612 -0.3785 8.7538 -9.7314

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Energies

Energy Value Units
SCF Done: -1387.18173346 Eh
Zero-point correction 0.232823 Eh
Thermal correction to Energy 0.250353 Eh
Thermal correction to Enthalpy 0.251297 Eh
Thermal correction to Gibbs Free Energy 0.186194 Eh
Sum of electronic and zero-point Energies -1386.948910 Eh
Sum of electronic and thermal Energies -1386.931380 Eh
Sum of electronic and thermal Enthalpies -1386.930436 Eh
Sum of electronic and thermal Free Energies -1386.995540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0661 -1.5126 -0.5535 2.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5856 -80.1107 -100.4612 -0.3785 8.7538 -9.7314

JOB |

Energies

Energy Value Units
SCF Done: -1387.18173346 Eh

Energy Value Units
HF -1387.1817335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0661 -1.5126 -0.5535 2.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5856 -80.1107 -100.4612 -0.3785 8.7538 -9.7314

JOB |

Energies

Energy Value Units
SCF Done: -1387.18173346 Eh

Energy Value Units
HF -1387.1817335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0661 -1.5126 -0.5535 2.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5856 -80.1107 -100.4612 -0.3785 8.7538 -9.7314

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1387.23247070 Eh

Energy Value Units
HF -1387.2324707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0824 -1.4338 -0.5787 2.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2189 -80.1565 -100.0719 -0.2063 8.7182 -9.5831

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