GENERAL INFO

Title: tolpyralate_CONF1057_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377508
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H28N2O9S
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: -2002.30395779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5067 7.1191 -1.8072 9.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3913 -188.9060 -202.8811 -18.5256 23.9227 2.2162

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Energies

Energy Value Units
SCF Done: -2002.30395779 Eh
Zero-point correction 0.483547 Eh
Thermal correction to Energy 0.518673 Eh
Thermal correction to Enthalpy 0.519617 Eh
Thermal correction to Gibbs Free Energy 0.412575 Eh
Sum of electronic and zero-point Energies -2001.820410 Eh
Sum of electronic and thermal Energies -2001.785284 Eh
Sum of electronic and thermal Enthalpies -2001.784340 Eh
Sum of electronic and thermal Free Energies -2001.891382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5067 7.1191 -1.8072 9.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3913 -188.9060 -202.8811 -18.5256 23.9227 2.2162

JOB |

Energies

Energy Value Units
SCF Done: -2002.30395779 Eh

Energy Value Units
HF -2002.3039578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5067 7.1191 -1.8072 9.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3913 -188.9060 -202.8811 -18.5256 23.9227 2.2162

JOB |

Energies

Energy Value Units
SCF Done: -2002.30395779 Eh

Energy Value Units
HF -2002.3039578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5067 7.1191 -1.8072 9.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3913 -188.9060 -202.8811 -18.5256 23.9227 2.2162

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2002.46039121 Eh

Energy Value Units
HF -2002.4603912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6124 6.9219 -1.7445 9.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5587 -188.6637 -202.0031 -17.8206 23.0290 1.8945

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