GENERAL INFO

Title: flusulfamide_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402543
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

JOB |

Energies

Energy Value Units
SCF Done: -2528.41519928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1204 -0.0012 -0.2787 0.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0019 -187.8597 -158.5354 -14.6222 -3.9925 6.0126

JOB |

Energies

Energy Value Units
SCF Done: -2528.41519928 Eh
Zero-point correction 0.195337 Eh
Thermal correction to Energy 0.217357 Eh
Thermal correction to Enthalpy 0.218301 Eh
Thermal correction to Gibbs Free Energy 0.139404 Eh
Sum of electronic and zero-point Energies -2528.219863 Eh
Sum of electronic and thermal Energies -2528.197842 Eh
Sum of electronic and thermal Enthalpies -2528.196898 Eh
Sum of electronic and thermal Free Energies -2528.275796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1204 -0.0012 -0.2787 0.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0019 -187.8597 -158.5354 -14.6222 -3.9925 6.0126

JOB |

Energies

Energy Value Units
SCF Done: -2528.41519928 Eh

Energy Value Units
HF -2528.4151993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1204 -0.0012 -0.2787 0.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0019 -187.8597 -158.5354 -14.6222 -3.9925 6.0126

JOB |

Energies

Energy Value Units
SCF Done: -2528.41519928 Eh

Energy Value Units
HF -2528.4151993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1204 -0.0012 -0.2787 0.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0019 -187.8597 -158.5354 -14.6222 -3.9925 6.0126

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2528.56314937 Eh

Energy Value Units
HF -2528.5631494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1563 0.0606 -0.1933 0.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5527 -185.4469 -157.3758 -14.2232 -3.7706 5.7030

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