GENERAL INFO

Title: flusulfamide_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/276008
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: -2528.41605893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0070 1.7848 2.7976 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1403 -185.9913 -164.4138 15.6810 -5.8187 5.7315

JOB |

Energies

Energy Value Units
SCF Done: -2528.41605893 Eh
Zero-point correction 0.195412 Eh
Thermal correction to Energy 0.217370 Eh
Thermal correction to Enthalpy 0.218314 Eh
Thermal correction to Gibbs Free Energy 0.140449 Eh
Sum of electronic and zero-point Energies -2528.220647 Eh
Sum of electronic and thermal Energies -2528.198689 Eh
Sum of electronic and thermal Enthalpies -2528.197745 Eh
Sum of electronic and thermal Free Energies -2528.275610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0070 1.7848 2.7976 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1403 -185.9913 -164.4138 15.6810 -5.8187 5.7315

JOB |

Energies

Energy Value Units
SCF Done: -2528.41605893 Eh

Energy Value Units
HF -2528.4160589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0070 1.7848 2.7976 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1403 -185.9913 -164.4138 15.6810 -5.8187 5.7315

JOB |

Energies

Energy Value Units
SCF Done: -2528.41605893 Eh

Energy Value Units
HF -2528.4160589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0070 1.7848 2.7976 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1403 -185.9913 -164.4138 15.6810 -5.8187 5.7315

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2528.56365411 Eh

Energy Value Units
HF -2528.5636541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8433 1.7411 2.6742 4.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9718 -183.3926 -162.9504 15.0828 -5.5163 5.6264

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