GENERAL INFO

Title: tolpyralate_CONF1381_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377501
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: -2002.30824572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7602 5.2716 -6.0059 8.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3860 -199.2485 -204.4444 -13.8225 -31.4064 4.5281

JOB |

Energies

Energy Value Units
SCF Done: -2002.30824572 Eh
Zero-point correction 0.483774 Eh
Thermal correction to Energy 0.518562 Eh
Thermal correction to Enthalpy 0.519506 Eh
Thermal correction to Gibbs Free Energy 0.415529 Eh
Sum of electronic and zero-point Energies -2001.824471 Eh
Sum of electronic and thermal Energies -2001.789684 Eh
Sum of electronic and thermal Enthalpies -2001.788739 Eh
Sum of electronic and thermal Free Energies -2001.892717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7602 5.2716 -6.0059 8.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3860 -199.2485 -204.4444 -13.8225 -31.4064 4.5281

JOB |

Energies

Energy Value Units
SCF Done: -2002.30824572 Eh

Energy Value Units
HF -2002.3082457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7602 5.2716 -6.0059 8.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3860 -199.2485 -204.4444 -13.8225 -31.4064 4.5281

JOB |

Energies

Energy Value Units
SCF Done: -2002.30824572 Eh

Energy Value Units
HF -2002.3082457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7602 5.2716 -6.0059 8.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3860 -199.2485 -204.4444 -13.8225 -31.4064 4.5281

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2002.46313084 Eh

Energy Value Units
HF -2002.4631308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6229 5.4158 -6.0758 8.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5594 -199.1803 -203.8232 -12.8671 -31.0633 4.5334

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