GENERAL INFO

Title: tolpyralate_CONF740_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377505
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: -2002.30659844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8110 4.6440 -5.4209 7.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2999 -207.2188 -223.3825 27.0843 26.4394 -11.7897

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Energies

Energy Value Units
SCF Done: -2002.30659844 Eh
Zero-point correction 0.483972 Eh
Thermal correction to Energy 0.518803 Eh
Thermal correction to Enthalpy 0.519747 Eh
Thermal correction to Gibbs Free Energy 0.415206 Eh
Sum of electronic and zero-point Energies -2001.822626 Eh
Sum of electronic and thermal Energies -2001.787795 Eh
Sum of electronic and thermal Enthalpies -2001.786851 Eh
Sum of electronic and thermal Free Energies -2001.891392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8110 4.6440 -5.4209 7.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2999 -207.2188 -223.3825 27.0843 26.4394 -11.7897

JOB |

Energies

Energy Value Units
SCF Done: -2002.30659844 Eh

Energy Value Units
HF -2002.3065984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8110 4.6440 -5.4209 7.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2999 -207.2188 -223.3825 27.0843 26.4394 -11.7897

JOB |

Energies

Energy Value Units
SCF Done: -2002.30659844 Eh

Energy Value Units
HF -2002.3065984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8110 4.6440 -5.4209 7.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2999 -207.2188 -223.3825 27.0843 26.4394 -11.7897

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2002.46271222 Eh

Energy Value Units
HF -2002.4627122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7439 4.6124 -5.6083 7.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6997 -206.1242 -222.0567 25.9787 26.8181 -11.0764

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