GENERAL INFO

Title: Cartap-hydrochloride_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343328
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: -1387.18430447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8149 -1.3481 -1.1576 2.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6075 -78.7832 -100.4897 0.4252 -9.2801 -9.6682

JOB |

Energies

Energy Value Units
SCF Done: -1387.18430447 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 0.185933 Eh
Sum of electronic and zero-point Energies -1386.951501 Eh
Sum of electronic and thermal Energies -1386.933941 Eh
Sum of electronic and thermal Enthalpies -1386.932996 Eh
Sum of electronic and thermal Free Energies -1386.998371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8149 -1.3481 -1.1576 2.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6075 -78.7832 -100.4897 0.4252 -9.2801 -9.6682

JOB |

Energies

Energy Value Units
SCF Done: -1387.18430447 Eh

Energy Value Units
HF -1387.1843045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8149 -1.3481 -1.1576 2.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6075 -78.7832 -100.4897 0.4252 -9.2801 -9.6682

JOB |

Energies

Energy Value Units
SCF Done: -1387.18430447 Eh

Energy Value Units
HF -1387.1843045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8149 -1.3481 -1.1576 2.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6075 -78.7832 -100.4897 0.4252 -9.2801 -9.6682

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1387.23480739 Eh

Energy Value Units
HF -1387.2348074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8558 -1.2618 -1.1815 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3322 -78.8163 -100.0632 0.2658 -9.2599 -9.5559

Report data Creative Commons License
This HTML file Creative Commons License