GENERAL INFO

Title: 000097375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 1 N 1 O 4 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: -1083.46037531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9774 3.0176 -0.2220 8.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7214 -87.6118 -85.1310 -5.8109 -0.6115 -0.7414

JOB |

Energies

Energy Value Units
SCF Done: -1083.46037633 Eh
Zero-point correction 0.098516 Eh
Thermal correction to Energy 0.110515 Eh
Thermal correction to Enthalpy 0.111459 Eh
Thermal correction to Gibbs Free Energy 0.059078 Eh
Sum of electronic and zero-point Energies -1083.361860 Eh
Sum of electronic and thermal Energies -1083.349861 Eh
Sum of electronic and thermal Enthalpies -1083.348917 Eh
Sum of electronic and thermal Free Energies -1083.401298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6358 -5.3573 -0.2363 8.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5841 -83.2221 -85.1705 -8.4421 0.8359 0.5904

Report data Creative Commons License
This HTML file Creative Commons License