GENERAL INFO

Title: tolpyralate_CONF1057_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377503
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2002.30629307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6377 7.5576 -1.6600 10.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5942 -190.3794 -203.0837 -18.5032 25.2652 2.9169

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Energies

Energy Value Units
SCF Done: -2002.30629307 Eh
Zero-point correction 0.483204 Eh
Thermal correction to Energy 0.518303 Eh
Thermal correction to Enthalpy 0.519247 Eh
Thermal correction to Gibbs Free Energy 0.412926 Eh
Sum of electronic and zero-point Energies -2001.823089 Eh
Sum of electronic and thermal Energies -2001.787990 Eh
Sum of electronic and thermal Enthalpies -2001.787046 Eh
Sum of electronic and thermal Free Energies -2001.893367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6377 7.5576 -1.6600 10.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5942 -190.3794 -203.0837 -18.5032 25.2652 2.9169

JOB |

Energies

Energy Value Units
SCF Done: -2002.30629307 Eh

Energy Value Units
HF -2002.3062931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6377 7.5576 -1.6600 10.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5942 -190.3794 -203.0837 -18.5032 25.2652 2.9169

JOB |

Energies

Energy Value Units
SCF Done: -2002.30629307 Eh

Energy Value Units
HF -2002.3062931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6377 7.5576 -1.6600 10.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5942 -190.3794 -203.0837 -18.5032 25.2652 2.9169

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2002.46135148 Eh

Energy Value Units
HF -2002.4613515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7518 7.3681 -1.6008 10.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6013 -190.0553 -202.1674 -17.8330 24.3553 2.5202

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