GENERAL INFO

Title: 000009398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 F 2 N 2 O 6 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: -1617.63382383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -0.0058 1.4004 1.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3489 -133.6731 -156.2109 23.7260 0.0858 0.1245

JOB |

Energies

Energy Value Units
SCF Done: -1617.63382498 Eh
Zero-point correction 0.169835 Eh
Thermal correction to Energy 0.190448 Eh
Thermal correction to Enthalpy 0.191392 Eh
Thermal correction to Gibbs Free Energy 0.116529 Eh
Sum of electronic and zero-point Energies -1617.463990 Eh
Sum of electronic and thermal Energies -1617.443377 Eh
Sum of electronic and thermal Enthalpies -1617.442433 Eh
Sum of electronic and thermal Free Energies -1617.517296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0003 -1.4004 1.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1271 -133.8943 -155.9957 -23.9423 0.0055 -0.0038

Report data Creative Commons License
This HTML file Creative Commons License