GENERAL INFO

Title: tolpyralate_CONF1111_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377502
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: -2002.30629306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6382 7.5581 -1.6601 10.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5914 -190.3790 -203.0832 -18.5045 25.2619 2.9162

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Energies

Energy Value Units
SCF Done: -2002.30629306 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 0.412927 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 -2001.893366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6382 7.5581 -1.6601 10.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5914 -190.3790 -203.0832 -18.5045 25.2619 2.9162

JOB |

Energies

Energy Value Units
SCF Done: -2002.30629306 Eh

Energy Value Units
HF -2002.3062931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6382 7.5581 -1.6601 10.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5914 -190.3790 -203.0832 -18.5045 25.2619 2.9162

JOB |

Energies

Energy Value Units
SCF Done: -2002.30629306 Eh

Energy Value Units
HF -2002.3062931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6382 7.5581 -1.6601 10.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5914 -190.3790 -203.0832 -18.5045 25.2619 2.9162

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2002.46135070 Eh

Energy Value Units
HF -2002.4613507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7522 7.3686 -1.6008 10.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5984 -190.0549 -202.1670 -17.8342 24.3524 2.5196

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