GENERAL INFO

Title: Cartap-hydrochloride_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343327
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: -1387.18430455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8206 -1.3525 -1.1607 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6100 -78.7719 -100.4985 -0.4342 9.2583 -9.6667

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Energies

Energy Value Units
SCF Done: -1387.18430455 Eh
Zero-point correction 0.232805 Eh
Thermal correction to Energy 0.250365 Eh
Thermal correction to Enthalpy 0.251309 Eh
Thermal correction to Gibbs Free Energy 0.185927 Eh
Sum of electronic and zero-point Energies -1386.951500 Eh
Sum of electronic and thermal Energies -1386.933940 Eh
Sum of electronic and thermal Enthalpies -1386.932996 Eh
Sum of electronic and thermal Free Energies -1386.998378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8206 -1.3525 -1.1607 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6100 -78.7719 -100.4985 -0.4342 9.2583 -9.6667

JOB |

Energies

Energy Value Units
SCF Done: -1387.18430455 Eh

Energy Value Units
HF -1387.1843046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8206 -1.3525 -1.1607 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6100 -78.7719 -100.4985 -0.4342 9.2583 -9.6667

JOB |

Energies

Energy Value Units
SCF Done: -1387.18430455 Eh

Energy Value Units
HF -1387.1843046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8206 -1.3525 -1.1607 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6100 -78.7719 -100.4985 -0.4342 9.2583 -9.6667

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1387.23480710 Eh

Energy Value Units
HF -1387.2348071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8612 -1.2661 -1.1843 2.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3348 -78.8059 -100.0714 -0.2736 9.2392 -9.5548

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