GENERAL INFO

Title: prometryne_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403075
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: -1064.78138038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1493 3.5694 -0.1237 4.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3463 -95.9771 -108.5850 11.3486 -0.3780 0.1877

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Energies

Energy Value Units
SCF Done: -1064.78138038 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 -1064.467713 Eh
Sum of electronic and thermal Enthalpies -1064.466769 Eh
Sum of electronic and thermal Free Energies -1064.534013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1493 3.5694 -0.1237 4.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3463 -95.9771 -108.5850 11.3486 -0.3780 0.1877

JOB |

Energies

Energy Value Units
SCF Done: -1064.78138038 Eh

Energy Value Units
HF -1064.7813804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1493 3.5694 -0.1237 4.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3463 -95.9771 -108.5850 11.3486 -0.3780 0.1877

JOB |

Energies

Energy Value Units
SCF Done: -1064.78138038 Eh

Energy Value Units
HF -1064.7813804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1493 3.5694 -0.1237 4.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3463 -95.9771 -108.5850 11.3486 -0.3780 0.1877

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1064.83316910 Eh

Energy Value Units
HF -1064.8331691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0831 3.4900 -0.1206 4.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0570 -95.5620 -108.2479 11.1457 -0.3910 0.1339

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