GENERAL INFO

Title: pyrasulfotole_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377590
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: -1649.83528706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5622 -3.4396 -6.7101 14.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2215 -136.0595 -155.8965 23.1006 -4.5169 -6.5184

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Energies

Energy Value Units
SCF Done: -1649.83528706 Eh
Zero-point correction 0.261428 Eh
Thermal correction to Energy 0.284966 Eh
Thermal correction to Enthalpy 0.285910 Eh
Thermal correction to Gibbs Free Energy 0.206068 Eh
Sum of electronic and zero-point Energies -1649.573859 Eh
Sum of electronic and thermal Energies -1649.550321 Eh
Sum of electronic and thermal Enthalpies -1649.549377 Eh
Sum of electronic and thermal Free Energies -1649.629219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5622 -3.4396 -6.7101 14.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2215 -136.0595 -155.8965 23.1006 -4.5169 -6.5184

JOB |

Energies

Energy Value Units
SCF Done: -1649.83528706 Eh

Energy Value Units
HF -1649.8352871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5622 -3.4396 -6.7101 14.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2215 -136.0595 -155.8965 23.1006 -4.5169 -6.5184

JOB |

Energies

Energy Value Units
SCF Done: -1649.83528706 Eh

Energy Value Units
HF -1649.8352871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5622 -3.4396 -6.7101 14.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2215 -136.0595 -155.8965 23.1006 -4.5169 -6.5184

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1649.96383820 Eh

Energy Value Units
HF -1649.9638382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4538 -3.4042 -6.4501 14.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2984 -135.5055 -154.7675 22.8153 -4.3657 -5.9928

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