GENERAL INFO

Title: 000004726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 F 3 N 3 O 4 S 2
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: -2065.01074328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4063 -7.0408 -1.2883 10.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6458 -195.4729 -160.7162 4.3953 -17.8389 -0.2932

JOB |

Energies

Energy Value Units
SCF Done: -2065.01076226 Eh
Zero-point correction 0.309993 Eh
Thermal correction to Energy 0.337495 Eh
Thermal correction to Enthalpy 0.338439 Eh
Thermal correction to Gibbs Free Energy 0.250652 Eh
Sum of electronic and zero-point Energies -2064.700769 Eh
Sum of electronic and thermal Energies -2064.673267 Eh
Sum of electronic and thermal Enthalpies -2064.672323 Eh
Sum of electronic and thermal Free Energies -2064.760110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6157 -6.7856 1.4286 10.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0390 -194.1547 -161.3769 -5.1804 -18.1659 0.1076

Report data Creative Commons License
This HTML file Creative Commons License