GENERAL INFO

Title: Cartap-hydrochloride_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343334
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: -1387.18173343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0675 -1.5115 -0.5518 2.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6039 -80.1122 -100.4573 0.3802 -8.7594 -9.7340

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Energies

Energy Value Units
SCF Done: -1387.18173343 Eh
Zero-point correction 0.232824 Eh
Thermal correction to Energy 0.250354 Eh
Thermal correction to Enthalpy 0.251298 Eh
Thermal correction to Gibbs Free Energy 0.186190 Eh
Sum of electronic and zero-point Energies -1386.948910 Eh
Sum of electronic and thermal Energies -1386.931379 Eh
Sum of electronic and thermal Enthalpies -1386.930435 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
-2.0675 -1.5115 -0.5518 2.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6039 -80.1122 -100.4573 0.3802 -8.7594 -9.7340

JOB |

Energies

Energy Value Units
SCF Done: -1387.18173343 Eh

Energy Value Units
HF -1387.1817334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0675 -1.5115 -0.5518 2.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6039 -80.1122 -100.4573 0.3802 -8.7594 -9.7340

JOB |

Energies

Energy Value Units
SCF Done: -1387.18173343 Eh

Energy Value Units
HF -1387.1817334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0675 -1.5115 -0.5518 2.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6039 -80.1122 -100.4573 0.3802 -8.7594 -9.7340

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1387.23247054 Eh

Energy Value Units
HF -1387.2324705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0837 -1.4328 -0.5772 2.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2364 -80.1579 -100.0682 0.2081 -8.7236 -9.5855

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