GENERAL INFO

Title: 000126917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 1 N 3 O 3 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: -1196.16792475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8604 -3.0239 -3.7674 4.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7112 -100.3226 -99.6457 8.5646 -17.6688 -0.5834

JOB |

Energies

Energy Value Units
SCF Done: -1196.16800515 Eh
Zero-point correction 0.157994 Eh
Thermal correction to Energy 0.173768 Eh
Thermal correction to Enthalpy 0.174712 Eh
Thermal correction to Gibbs Free Energy 0.114284 Eh
Sum of electronic and zero-point Energies -1196.010011 Eh
Sum of electronic and thermal Energies -1195.994237 Eh
Sum of electronic and thermal Enthalpies -1195.993293 Eh
Sum of electronic and thermal Free Energies -1196.053721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8548 -1.3393 4.6419 4.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5188 -101.4829 -101.4815 -15.4906 -12.4314 0.3648

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