GENERAL INFO

Title: prometryne_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403076
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: -1064.78138039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 3.5696 -0.1234 4.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3474 -95.9750 -108.5847 -11.3490 0.3839 0.1864

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Energies

Energy Value Units
SCF Done: -1064.78138039 Eh
Zero-point correction 0.295146 Eh
Thermal correction to Energy 0.313668 Eh
Thermal correction to Enthalpy 0.314612 Eh
Thermal correction to Gibbs Free Energy 0.247367 Eh
Sum of electronic and zero-point Energies -1064.486234 Eh
Sum of electronic and thermal Energies -1064.467712 Eh
Sum of electronic and thermal Enthalpies -1064.466768 Eh
Sum of electronic and thermal Free Energies -1064.534014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 3.5696 -0.1234 4.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3474 -95.9750 -108.5847 -11.3490 0.3839 0.1864

JOB |

Energies

Energy Value Units
SCF Done: -1064.78138039 Eh

Energy Value Units
HF -1064.7813804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 3.5696 -0.1234 4.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3474 -95.9750 -108.5847 -11.3490 0.3839 0.1864

JOB |

Energies

Energy Value Units
SCF Done: -1064.78138039 Eh

Energy Value Units
HF -1064.7813804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 3.5696 -0.1234 4.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3474 -95.9750 -108.5847 -11.3490 0.3839 0.1864

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1064.83316912 Eh

Energy Value Units
HF -1064.8331691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0842 3.4902 -0.1204 4.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0581 -95.5599 -108.2475 -11.1461 0.3968 0.1326

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