GENERAL INFO

Title: tolpyralate_CONF934_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377504
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: -2002.30605059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5174 7.2518 -4.6139 8.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6586 -198.8261 -224.7386 33.5765 31.3434 -7.4607

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Energies

Energy Value Units
SCF Done: -2002.30605059 Eh
Zero-point correction 0.483594 Eh
Thermal correction to Energy 0.517782 Eh
Thermal correction to Enthalpy 0.518726 Eh
Thermal correction to Gibbs Free Energy 0.415818 Eh
Sum of electronic and zero-point Energies -2001.822457 Eh
Sum of electronic and thermal Energies -2001.788269 Eh
Sum of electronic and thermal Enthalpies -2001.787325 Eh
Sum of electronic and thermal Free Energies -2001.890233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5174 7.2518 -4.6139 8.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6586 -198.8261 -224.7386 33.5765 31.3434 -7.4607

JOB |

Energies

Energy Value Units
SCF Done: -2002.30605059 Eh

Energy Value Units
HF -2002.3060506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5174 7.2518 -4.6139 8.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6586 -198.8261 -224.7386 33.5765 31.3434 -7.4607

JOB |

Energies

Energy Value Units
SCF Done: -2002.30605059 Eh

Energy Value Units
HF -2002.3060506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5174 7.2518 -4.6139 8.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6586 -198.8261 -224.7386 33.5765 31.3434 -7.4607

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2002.46204371 Eh

Energy Value Units
HF -2002.4620437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3626 7.0851 -4.8653 8.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5355 -198.2484 -223.1974 32.0569 31.4436 -6.9532

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