GENERAL INFO

Title: flusulfamide_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402531
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: -2528.43527497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2960 1.5875 4.1928 6.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1618 -184.9530 -165.6238 25.9091 -9.0529 7.4797

JOB |

Energies

Energy Value Units
SCF Done: -2528.43527497 Eh
Zero-point correction 0.194705 Eh
Thermal correction to Energy 0.216656 Eh
Thermal correction to Enthalpy 0.217600 Eh
Thermal correction to Gibbs Free Energy 0.140094 Eh
Sum of electronic and zero-point Energies -2528.240570 Eh
Sum of electronic and thermal Energies -2528.218619 Eh
Sum of electronic and thermal Enthalpies -2528.217675 Eh
Sum of electronic and thermal Free Energies -2528.295181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2960 1.5875 4.1928 6.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1618 -184.9530 -165.6238 25.9091 -9.0529 7.4797

JOB |

Energies

Energy Value Units
SCF Done: -2528.43527497 Eh

Energy Value Units
HF -2528.435275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2960 1.5875 4.1928 6.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1618 -184.9530 -165.6238 25.9091 -9.0529 7.4797

JOB |

Energies

Energy Value Units
SCF Done: -2528.43527497 Eh

Energy Value Units
HF -2528.435275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2960 1.5875 4.1928 6.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1618 -184.9530 -165.6238 25.9091 -9.0529 7.4797

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2528.57888199 Eh

Energy Value Units
HF -2528.578882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2048 1.7051 4.0709 6.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8831 -182.6483 -164.1552 25.1204 -8.8138 7.3948

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