GENERAL INFO

Title: flusulfamide_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/276006
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H7Cl2F3N2O4S
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2528.43677898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 -0.2106 0.2131 0.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6351 -194.1855 -159.1636 -18.5688 -5.1706 8.2651

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Energies

Energy Value Units
SCF Done: -2528.43677898 Eh
Zero-point correction 0.194666 Eh
Thermal correction to Energy 0.216659 Eh
Thermal correction to Enthalpy 0.217603 Eh
Thermal correction to Gibbs Free Energy 0.139936 Eh
Sum of electronic and zero-point Energies -2528.242113 Eh
Sum of electronic and thermal Energies -2528.220120 Eh
Sum of electronic and thermal Enthalpies -2528.219176 Eh
Sum of electronic and thermal Free Energies -2528.296843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 -0.2106 0.2131 0.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6351 -194.1855 -159.1636 -18.5688 -5.1706 8.2651

JOB |

Energies

Energy Value Units
SCF Done: -2528.43677898 Eh

Energy Value Units
HF -2528.436779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 -0.2106 0.2131 0.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6351 -194.1855 -159.1636 -18.5688 -5.1706 8.2651

JOB |

Energies

Energy Value Units
SCF Done: -2528.43677898 Eh

Energy Value Units
HF -2528.436779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 -0.2106 0.2131 0.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6351 -194.1855 -159.1636 -18.5688 -5.1706 8.2651

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2528.58169558 Eh

Energy Value Units
HF -2528.5816956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2780 -0.0518 0.2861 0.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4234 -191.8888 -157.9153 -18.3623 -5.0057 7.9968

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