GENERAL INFO

Title: flusulfamide_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275998
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: -2528.43527494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2944 1.5859 4.1953 6.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1537 -184.9451 -165.6291 25.9127 -9.0507 7.4871

JOB |

Energies

Energy Value Units
SCF Done: -2528.43527494 Eh
Zero-point correction 0.194705 Eh
Thermal correction to Energy 0.216660 Eh
Thermal correction to Enthalpy 0.217604 Eh
Thermal correction to Gibbs Free Energy 0.139959 Eh
Sum of electronic and zero-point Energies -2528.240570 Eh
Sum of electronic and thermal Energies -2528.218615 Eh
Sum of electronic and thermal Enthalpies -2528.217670 Eh
Sum of electronic and thermal Free Energies -2528.295316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2944 1.5859 4.1953 6.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1537 -184.9451 -165.6291 25.9127 -9.0507 7.4871

JOB |

Energies

Energy Value Units
SCF Done: -2528.43527494 Eh

Energy Value Units
HF -2528.4352749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2944 1.5859 4.1953 6.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1537 -184.9451 -165.6291 25.9127 -9.0507 7.4871

JOB |

Energies

Energy Value Units
SCF Done: -2528.43527494 Eh

Energy Value Units
HF -2528.4352749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2944 1.5859 4.1953 6.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1537 -184.9451 -165.6291 25.9127 -9.0507 7.4871

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2528.57888309 Eh

Energy Value Units
HF -2528.5788831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2033 1.7035 4.0738 6.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8756 -182.6411 -164.1604 25.1238 -8.8125 7.4025

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