GENERAL INFO

Title: tricyclazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400215
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -909.781379261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4959 1.7751 0.0003 9.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2284 -69.6137 -85.7023 1.4985 0.0001 0.0009

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Energies

Energy Value Units
SCF Done: -909.781379261 Eh
Zero-point correction 0.147180 Eh
Thermal correction to Energy 0.156867 Eh
Thermal correction to Enthalpy 0.157812 Eh
Thermal correction to Gibbs Free Energy 0.111948 Eh
Sum of electronic and zero-point Energies -909.634199 Eh
Sum of electronic and thermal Energies -909.624512 Eh
Sum of electronic and thermal Enthalpies -909.623568 Eh
Sum of electronic and thermal Free Energies -909.669431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4959 1.7751 0.0003 9.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2284 -69.6137 -85.7023 1.4984 0.0001 0.0009

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Energies

Energy Value Units
SCF Done: -909.781379261 Eh

Energy Value Units
HF -909.7813793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4959 1.7751 0.0003 9.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2285 -69.6137 -85.7023 1.4985 0.0001 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -909.781379261 Eh

Energy Value Units
HF -909.7813793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4959 1.7751 0.0003 9.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2285 -69.6137 -85.7023 1.4985 0.0001 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: -909.827408559 Eh

Energy Value Units
HF -909.8274086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3257 1.7600 0.0003 9.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6273 -69.4704 -85.2840 1.5790 0.0001 0.0009

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