GENERAL INFO

Title: flusulfamide_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402544
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: -2528.41519927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 -0.0008 -0.2792 0.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9979 -187.8655 -158.5299 -14.6204 -3.9933 6.0123

JOB |

Energies

Energy Value Units
SCF Done: -2528.41519927 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 -2528.275795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 -0.0008 -0.2792 0.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9979 -187.8655 -158.5299 -14.6205 -3.9933 6.0123

JOB |

Energies

Energy Value Units
SCF Done: -2528.41519927 Eh

Energy Value Units
HF -2528.4151993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 -0.0008 -0.2792 0.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9979 -187.8655 -158.5299 -14.6205 -3.9933 6.0123

JOB |

Energies

Energy Value Units
SCF Done: -2528.41519927 Eh

Energy Value Units
HF -2528.4151993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 -0.0008 -0.2792 0.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9979 -187.8655 -158.5299 -14.6205 -3.9933 6.0123

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2528.56314948 Eh

Energy Value Units
HF -2528.5631495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1564 0.0610 -0.1938 0.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5488 -185.4524 -157.3707 -14.2216 -3.7714 5.7027

Report data Creative Commons License
This HTML file Creative Commons License