GENERAL INFO

Title: tricyclazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400216
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H7N3S
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: -909.783511522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0802 1.6283 0.0003 9.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2334 -70.0642 -85.6690 1.5962 0.0000 0.0009

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Energies

Energy Value Units
SCF Done: -909.783511522 Eh
Zero-point correction 0.147081 Eh
Thermal correction to Energy 0.156793 Eh
Thermal correction to Enthalpy 0.157737 Eh
Thermal correction to Gibbs Free Energy 0.111790 Eh
Sum of electronic and zero-point Energies -909.636430 Eh
Sum of electronic and thermal Energies -909.626718 Eh
Sum of electronic and thermal Enthalpies -909.625774 Eh
Sum of electronic and thermal Free Energies -909.671721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0802 1.6283 0.0003 9.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2334 -70.0641 -85.6690 1.5962 0.0000 0.0009

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Energies

Energy Value Units
SCF Done: -909.783511522 Eh

Energy Value Units
HF -909.7835115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0802 1.6283 0.0003 9.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2334 -70.0642 -85.6690 1.5962 0.0000 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -909.783511522 Eh

Energy Value Units
HF -909.7835115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0802 1.6283 0.0003 9.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2334 -70.0642 -85.6690 1.5962 0.0000 0.0009

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -909.829680528 Eh

Energy Value Units
HF -909.8296805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9003 1.6102 0.0003 9.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6384 -69.9283 -85.2440 1.6826 0.0000 0.0009

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