GENERAL INFO

Title: terbutryne_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403009
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

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Energies

Energy Value Units
SCF Done: -1064.77711317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2594 -4.1473 0.1551 4.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6089 -105.3386 -108.7637 4.7485 1.2321 1.1927

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Energies

Energy Value Units
SCF Done: -1064.77711317 Eh
Zero-point correction 0.295146 Eh
Thermal correction to Energy 0.313504 Eh
Thermal correction to Enthalpy 0.314449 Eh
Thermal correction to Gibbs Free Energy 0.248210 Eh
Sum of electronic and zero-point Energies -1064.481967 Eh
Sum of electronic and thermal Energies -1064.463609 Eh
Sum of electronic and thermal Enthalpies -1064.462665 Eh
Sum of electronic and thermal Free Energies -1064.528903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2594 -4.1473 0.1551 4.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6089 -105.3386 -108.7637 4.7485 1.2321 1.1927

JOB |

Energies

Energy Value Units
SCF Done: -1064.77711317 Eh

Energy Value Units
HF -1064.7771132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2594 -4.1473 0.1551 4.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6089 -105.3386 -108.7637 4.7485 1.2321 1.1927

JOB |

Energies

Energy Value Units
SCF Done: -1064.77711317 Eh

Energy Value Units
HF -1064.7771132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2594 -4.1473 0.1551 4.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6089 -105.3386 -108.7637 4.7485 1.2321 1.1927

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1064.82872646 Eh

Energy Value Units
HF -1064.8287265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2089 -4.0556 0.1398 4.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5487 -104.7031 -108.4191 4.5931 1.2800 1.1965

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