GENERAL INFO

Title: 000278104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6F3NOS2
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: -1609.23656410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4366 -2.9287 -0.4353 4.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1334 -114.4572 -115.6457 -5.5047 -6.4501 11.0810

JOB |

Energies

Energy Value Units
SCF Done: -1609.23654240 Eh
Zero-point correction 0.142367 Eh
Thermal correction to Energy 0.156726 Eh
Thermal correction to Enthalpy 0.157670 Eh
Thermal correction to Gibbs Free Energy 0.099162 Eh
Sum of electronic and zero-point Energies -1609.094176 Eh
Sum of electronic and thermal Energies -1609.079816 Eh
Sum of electronic and thermal Enthalpies -1609.078872 Eh
Sum of electronic and thermal Free Energies -1609.137380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1501 3.1508 -0.8541 4.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2496 -118.5027 -109.8974 -1.8359 9.3267 -9.5696

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