GENERAL INFO

Title: terbutryne_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403007
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19N5S
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: -1064.77751341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5187 -1.4235 -0.2842 4.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3083 -85.5044 -108.7444 7.2678 1.4912 1.5806

JOB |

Energies

Energy Value Units
SCF Done: -1064.77751341 Eh
Zero-point correction 0.295209 Eh
Thermal correction to Energy 0.313527 Eh
Thermal correction to Enthalpy 0.314471 Eh
Thermal correction to Gibbs Free Energy 0.248719 Eh
Sum of electronic and zero-point Energies -1064.482305 Eh
Sum of electronic and thermal Energies -1064.463987 Eh
Sum of electronic and thermal Enthalpies -1064.463042 Eh
Sum of electronic and thermal Free Energies -1064.528794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5187 -1.4235 -0.2842 4.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3083 -85.5044 -108.7444 7.2678 1.4912 1.5806

JOB |

Energies

Energy Value Units
SCF Done: -1064.77751341 Eh

Energy Value Units
HF -1064.7775134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5187 -1.4235 -0.2842 4.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3083 -85.5044 -108.7444 7.2678 1.4912 1.5806

JOB |

Energies

Energy Value Units
SCF Done: -1064.77751341 Eh

Energy Value Units
HF -1064.7775134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5187 -1.4235 -0.2842 4.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3083 -85.5044 -108.7444 7.2678 1.4912 1.5806

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.82918623 Eh

Energy Value Units
HF -1064.8291862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4155 -1.3927 -0.2680 4.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8142 -85.2601 -108.3966 7.0677 1.4761 1.6328

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