GENERAL INFO

Title: flusulfamide_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402542
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
0.1198 -0.0013 -0.2783 0.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9965 -187.8629 -158.5332 -14.6198 -3.9918 6.0143

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 0.139403 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
0.1198 -0.0013 -0.2783 0.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9965 -187.8629 -158.5332 -14.6198 -3.9918 6.0143

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
0.1198 -0.0013 -0.2783 0.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9965 -187.8629 -158.5332 -14.6198 -3.9918 6.0143

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
0.1198 -0.0013 -0.2783 0.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9965 -187.8629 -158.5332 -14.6198 -3.9918 6.0143

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2528.56314857 Eh

Energy Value Units
HF -2528.5631486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1557 0.0606 -0.1930 0.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5474 -185.4500 -157.3739 -14.2210 -3.7700 5.7046

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