GENERAL INFO

Title: Cartap-hydrochloride_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343335
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

JOB |

Energies

Energy Value Units
SCF Done: -1387.18173349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0645 -1.5100 -0.5520 2.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5842 -80.1253 -100.4568 0.3601 -8.7677 -9.7331

JOB |

Energies

Energy Value Units
SCF Done: -1387.18173349 Eh
Zero-point correction 0.232823 Eh
Thermal correction to Energy 0.250351 Eh
Thermal correction to Enthalpy 0.251295 Eh
Thermal correction to Gibbs Free Energy 0.186203 Eh
Sum of electronic and zero-point Energies -1386.948911 Eh
Sum of electronic and thermal Energies -1386.931382 Eh
Sum of electronic and thermal Enthalpies -1386.930438 Eh
Sum of electronic and thermal Free Energies -1386.995530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0645 -1.5100 -0.5520 2.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5842 -80.1253 -100.4568 0.3601 -8.7677 -9.7331

JOB |

Energies

Energy Value Units
SCF Done: -1387.18173349 Eh

Energy Value Units
HF -1387.1817335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0645 -1.5100 -0.5520 2.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5842 -80.1253 -100.4568 0.3601 -8.7677 -9.7331

JOB |

Energies

Energy Value Units
SCF Done: -1387.18173349 Eh

Energy Value Units
HF -1387.1817335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0645 -1.5100 -0.5520 2.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5842 -80.1253 -100.4568 0.3601 -8.7677 -9.7331

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1387.23247081 Eh

Energy Value Units
HF -1387.2324708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0808 -1.4313 -0.5774 2.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2173 -80.1709 -100.0677 0.1886 -8.7317 -9.5848

Report data Creative Commons License
This HTML file Creative Commons License