GENERAL INFO

Title: 000227834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12F3N3O4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1625.62645196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7530 -4.4244 -1.2358 4.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6925 -164.3250 -137.9453 5.6595 -15.3785 5.3107

JOB |

Energies

Energy Value Units
SCF Done: -1625.62642478 Eh
Zero-point correction 0.239488 Eh
Thermal correction to Energy 0.262350 Eh
Thermal correction to Enthalpy 0.263294 Eh
Thermal correction to Gibbs Free Energy 0.181448 Eh
Sum of electronic and zero-point Energies -1625.386937 Eh
Sum of electronic and thermal Energies -1625.364075 Eh
Sum of electronic and thermal Enthalpies -1625.363131 Eh
Sum of electronic and thermal Free Energies -1625.444976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7920 2.6779 -3.7135 4.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5365 -156.3170 -140.1526 10.9491 7.9527 10.6593

Report data Creative Commons License
This HTML file Creative Commons License