GENERAL INFO

Title: flusulfamide_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402540
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: -2528.41605889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0050 1.7871 2.7980 4.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1332 -185.9996 -164.4168 15.6724 -5.8220 5.7346

JOB |

Energies

Energy Value Units
SCF Done: -2528.41605888 Eh
Zero-point correction 0.195411 Eh
Thermal correction to Energy 0.217369 Eh
Thermal correction to Enthalpy 0.218313 Eh
Thermal correction to Gibbs Free Energy 0.140451 Eh
Sum of electronic and zero-point Energies -2528.220648 Eh
Sum of electronic and thermal Energies -2528.198690 Eh
Sum of electronic and thermal Enthalpies -2528.197746 Eh
Sum of electronic and thermal Free Energies -2528.275608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0050 1.7871 2.7980 4.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1332 -185.9996 -164.4168 15.6724 -5.8220 5.7346

JOB |

Energies

Energy Value Units
SCF Done: -2528.41605889 Eh

Energy Value Units
HF -2528.4160589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0050 1.7871 2.7980 4.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1332 -185.9996 -164.4168 15.6724 -5.8220 5.7346

JOB |

Energies

Energy Value Units
SCF Done: -2528.41605889 Eh

Energy Value Units
HF -2528.4160589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0050 1.7871 2.7980 4.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1332 -185.9996 -164.4168 15.6724 -5.8220 5.7346

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2528.56365395 Eh

Energy Value Units
HF -2528.563654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8414 1.7432 2.6746 4.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9650 -183.4007 -162.9532 15.0749 -5.5193 5.6294

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