GENERAL INFO

Title: 000005601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 O 2 S 1
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: -1154.94602750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8583 2.6464 -0.1989 4.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1470 -87.8040 -92.2809 0.4730 7.8241 6.0519

JOB |

Energies

Energy Value Units
SCF Done: -1154.94599986 Eh
Zero-point correction 0.114599 Eh
Thermal correction to Energy 0.127843 Eh
Thermal correction to Enthalpy 0.128787 Eh
Thermal correction to Gibbs Free Energy 0.071496 Eh
Sum of electronic and zero-point Energies -1154.831400 Eh
Sum of electronic and thermal Energies -1154.818157 Eh
Sum of electronic and thermal Enthalpies -1154.817213 Eh
Sum of electronic and thermal Free Energies -1154.874504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6164 2.3912 1.7698 4.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4551 -94.6105 -83.5927 -7.2804 6.1808 0.9218

Report data Creative Commons License
This HTML file Creative Commons License