GENERAL INFO

Title: Cartap-hydrochloride_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343329
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1387.18430453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8162 -1.3544 -1.1692 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5424 -78.7651 -100.5161 0.4403 -9.2344 -9.6479

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Energies

Energy Value Units
SCF Done: -1387.18430453 Eh
Zero-point correction 0.232803 Eh
Thermal correction to Energy 0.250364 Eh
Thermal correction to Enthalpy 0.251308 Eh
Thermal correction to Gibbs Free Energy 0.185923 Eh
Sum of electronic and zero-point Energies -1386.951502 Eh
Sum of electronic and thermal Energies -1386.933941 Eh
Sum of electronic and thermal Enthalpies -1386.932997 Eh
Sum of electronic and thermal Free Energies -1386.998381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8162 -1.3544 -1.1692 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5424 -78.7651 -100.5161 0.4403 -9.2344 -9.6479

JOB |

Energies

Energy Value Units
SCF Done: -1387.18430453 Eh

Energy Value Units
HF -1387.1843045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8161 -1.3544 -1.1692 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5424 -78.7651 -100.5161 0.4402 -9.2344 -9.6479

JOB |

Energies

Energy Value Units
SCF Done: -1387.18430453 Eh

Energy Value Units
HF -1387.1843045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8161 -1.3544 -1.1692 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5424 -78.7651 -100.5161 0.4402 -9.2344 -9.6479

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1387.23480695 Eh

Energy Value Units
HF -1387.234807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8569 -1.2679 -1.1924 2.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2704 -78.7997 -100.0879 0.2791 -9.2165 -9.5368

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