GENERAL INFO

Title: flusulfamide_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402534
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2528.43283088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2388 1.1816 -1.5224 2.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2711 -208.4405 -153.7290 18.6893 10.5897 4.1225

JOB |

Energies

Energy Value Units
SCF Done: -2528.43283088 Eh
Zero-point correction 0.194262 Eh
Thermal correction to Energy 0.216377 Eh
Thermal correction to Enthalpy 0.217321 Eh
Thermal correction to Gibbs Free Energy 0.138893 Eh
Sum of electronic and zero-point Energies -2528.238568 Eh
Sum of electronic and thermal Energies -2528.216454 Eh
Sum of electronic and thermal Enthalpies -2528.215510 Eh
Sum of electronic and thermal Free Energies -2528.293938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2388 1.1816 -1.5224 2.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2711 -208.4405 -153.7290 18.6893 10.5897 4.1225

JOB |

Energies

Energy Value Units
SCF Done: -2528.43283088 Eh

Energy Value Units
HF -2528.4328309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2388 1.1816 -1.5224 2.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2711 -208.4405 -153.7290 18.6893 10.5897 4.1225

JOB |

Energies

Energy Value Units
SCF Done: -2528.43283088 Eh

Energy Value Units
HF -2528.4328309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2388 1.1816 -1.5224 2.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2711 -208.4405 -153.7290 18.6893 10.5897 4.1225

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2528.57701025 Eh

Energy Value Units
HF -2528.5770103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2132 1.3020 -1.3917 2.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3539 -205.8545 -152.7158 18.5570 10.1991 3.9214

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