GENERAL INFO

Title: pyrasulfotole_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377589
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F3N2O4S
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: -1649.83529596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4997 -3.3138 6.7861 14.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4098 -136.1003 -155.6154 24.2136 5.5366 6.4135

JOB |

Energies

Energy Value Units
SCF Done: -1649.83529596 Eh
Zero-point correction 0.261465 Eh
Thermal correction to Energy 0.284993 Eh
Thermal correction to Enthalpy 0.285938 Eh
Thermal correction to Gibbs Free Energy 0.206043 Eh
Sum of electronic and zero-point Energies -1649.573831 Eh
Sum of electronic and thermal Energies -1649.550303 Eh
Sum of electronic and thermal Enthalpies -1649.549358 Eh
Sum of electronic and thermal Free Energies -1649.629253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4997 -3.3138 6.7861 14.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4098 -136.1003 -155.6154 24.2136 5.5366 6.4135

JOB |

Energies

Energy Value Units
SCF Done: -1649.83529596 Eh

Energy Value Units
HF -1649.835296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4997 -3.3138 6.7861 14.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4098 -136.1003 -155.6154 24.2136 5.5366 6.4135

JOB |

Energies

Energy Value Units
SCF Done: -1649.83529596 Eh

Energy Value Units
HF -1649.835296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4997 -3.3138 6.7861 14.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4098 -136.1003 -155.6154 24.2136 5.5366 6.4135

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1649.96385835 Eh

Energy Value Units
HF -1649.9638584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3906 -3.2870 6.5282 14.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4840 -135.5435 -154.4902 23.9054 5.3961 5.8830

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