GENERAL INFO

Title: 000170132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 F 13 N 2 O 5 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: -3121.61027673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7427 -1.5591 4.7417 6.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3037 -223.5331 -236.2928 5.1113 -14.5643 5.8050

JOB |

Energies

Energy Value Units
SCF Done: -3121.61028566 Eh
Zero-point correction 0.347240 Eh
Thermal correction to Energy 0.390089 Eh
Thermal correction to Enthalpy 0.391033 Eh
Thermal correction to Gibbs Free Energy 0.264620 Eh
Sum of electronic and zero-point Energies -3121.263046 Eh
Sum of electronic and thermal Energies -3121.220197 Eh
Sum of electronic and thermal Enthalpies -3121.219253 Eh
Sum of electronic and thermal Free Energies -3121.345666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6863 1.2754 -4.8699 6.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9188 -224.2449 -235.6280 -6.0165 14.5452 6.5385

Report data Creative Commons License
This HTML file Creative Commons License