GENERAL INFO

Title: terbutryne_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403005
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: -1064.77751342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5200 -1.4234 0.2852 4.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3110 -85.5026 -108.7429 7.2648 -1.4936 -1.5834

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Energies

Energy Value Units
SCF Done: -1064.77751342 Eh
Zero-point correction 0.295211 Eh
Thermal correction to Energy 0.313527 Eh
Thermal correction to Enthalpy 0.314471 Eh
Thermal correction to Gibbs Free Energy 0.248731 Eh
Sum of electronic and zero-point Energies -1064.482303 Eh
Sum of electronic and thermal Energies -1064.463986 Eh
Sum of electronic and thermal Enthalpies -1064.463042 Eh
Sum of electronic and thermal Free Energies -1064.528782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5200 -1.4233 0.2852 4.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3110 -85.5026 -108.7429 7.2648 -1.4936 -1.5834

JOB |

Energies

Energy Value Units
SCF Done: -1064.77751342 Eh

Energy Value Units
HF -1064.7775134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5200 -1.4234 0.2852 4.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3110 -85.5026 -108.7429 7.2648 -1.4936 -1.5834

JOB |

Energies

Energy Value Units
SCF Done: -1064.77751342 Eh

Energy Value Units
HF -1064.7775134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5200 -1.4234 0.2852 4.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3110 -85.5026 -108.7429 7.2648 -1.4936 -1.5834

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1064.82918576 Eh

Energy Value Units
HF -1064.8291858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4168 -1.3925 0.2690 4.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8169 -85.2583 -108.3952 7.0648 -1.4785 -1.6354

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