GENERAL INFO

Title: prometryne_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403073
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: -1064.78143173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1783 3.5651 0.0176 4.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6466 -95.9320 -108.4854 11.4231 1.2962 -0.3129

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Energies

Energy Value Units
SCF Done: -1064.78143173 Eh
Zero-point correction 0.295181 Eh
Thermal correction to Energy 0.313681 Eh
Thermal correction to Enthalpy 0.314625 Eh
Thermal correction to Gibbs Free Energy 0.247510 Eh
Sum of electronic and zero-point Energies -1064.486251 Eh
Sum of electronic and thermal Energies -1064.467751 Eh
Sum of electronic and thermal Enthalpies -1064.466806 Eh
Sum of electronic and thermal Free Energies -1064.533922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1783 3.5650 0.0176 4.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6466 -95.9320 -108.4854 11.4231 1.2962 -0.3129

JOB |

Energies

Energy Value Units
SCF Done: -1064.78143173 Eh

Energy Value Units
HF -1064.7814317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1783 3.5651 0.0176 4.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6466 -95.9320 -108.4854 11.4231 1.2962 -0.3129

JOB |

Energies

Energy Value Units
SCF Done: -1064.78143173 Eh

Energy Value Units
HF -1064.7814317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1783 3.5651 0.0176 4.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6466 -95.9320 -108.4854 11.4231 1.2962 -0.3129

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.83323624 Eh

Energy Value Units
HF -1064.8332362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1100 3.4851 -0.0099 4.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3633 -95.5204 -108.1432 11.2206 1.3598 -0.3387

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