GENERAL INFO

Title: tolpyralate_CONF948_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377499
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: -2002.30979638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4371 7.8228 -3.9838 9.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2746 -196.1178 -227.1705 30.8669 39.9447 -6.1693

JOB |

Energies

Energy Value Units
SCF Done: -2002.30979638 Eh
Zero-point correction 0.483617 Eh
Thermal correction to Energy 0.518473 Eh
Thermal correction to Enthalpy 0.519417 Eh
Thermal correction to Gibbs Free Energy 0.414755 Eh
Sum of electronic and zero-point Energies -2001.826180 Eh
Sum of electronic and thermal Energies -2001.791323 Eh
Sum of electronic and thermal Enthalpies -2001.790379 Eh
Sum of electronic and thermal Free Energies -2001.895042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4371 7.8228 -3.9838 9.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2746 -196.1178 -227.1705 30.8669 39.9447 -6.1693

JOB |

Energies

Energy Value Units
SCF Done: -2002.30979638 Eh

Energy Value Units
HF -2002.3097964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4371 7.8228 -3.9838 9.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2746 -196.1178 -227.1705 30.8669 39.9447 -6.1693

JOB |

Energies

Energy Value Units
SCF Done: -2002.30979638 Eh

Energy Value Units
HF -2002.3097964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4371 7.8228 -3.9838 9.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2746 -196.1178 -227.1705 30.8669 39.9447 -6.1693

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2002.46451218 Eh

Energy Value Units
HF -2002.4645122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2330 7.7022 -4.2980 9.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0523 -195.6516 -225.6006 29.3795 39.8225 -5.6798

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