GENERAL INFO

Title: pyrasulfotole_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377591
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: -1649.83518622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6076 -3.4413 -6.8879 14.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1720 -135.8828 -155.7459 -22.7004 5.4212 -6.1707

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Energies

Energy Value Units
SCF Done: -1649.83518622 Eh
Zero-point correction 0.261424 Eh
Thermal correction to Energy 0.284958 Eh
Thermal correction to Enthalpy 0.285902 Eh
Thermal correction to Gibbs Free Energy 0.206093 Eh
Sum of electronic and zero-point Energies -1649.573762 Eh
Sum of electronic and thermal Energies -1649.550228 Eh
Sum of electronic and thermal Enthalpies -1649.549284 Eh
Sum of electronic and thermal Free Energies -1649.629093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6076 -3.4413 -6.8879 14.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1720 -135.8828 -155.7459 -22.7004 5.4212 -6.1707

JOB |

Energies

Energy Value Units
SCF Done: -1649.83518622 Eh

Energy Value Units
HF -1649.8351862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6076 -3.4413 -6.8879 14.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1720 -135.8828 -155.7459 -22.7004 5.4212 -6.1707

JOB |

Energies

Energy Value Units
SCF Done: -1649.83518622 Eh

Energy Value Units
HF -1649.8351862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6076 -3.4413 -6.8879 14.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1720 -135.8828 -155.7459 -22.7004 5.4212 -6.1707

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1649.96375536 Eh

Energy Value Units
HF -1649.9637554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4903 -3.3966 -6.6181 14.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1918 -135.3522 -154.6180 -22.4531 5.2281 -5.6584

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