GENERAL INFO

Title: 000190506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 F 2 N 5 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: -1104.66222841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6234 0.2576 -0.2414 6.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5711 -69.8886 -92.8412 -0.8832 -0.1179 0.3175

JOB |

Energies

Energy Value Units
SCF Done: -1104.66221316 Eh
Zero-point correction 0.164981 Eh
Thermal correction to Energy 0.179523 Eh
Thermal correction to Enthalpy 0.180467 Eh
Thermal correction to Gibbs Free Energy 0.121223 Eh
Sum of electronic and zero-point Energies -1104.497233 Eh
Sum of electronic and thermal Energies -1104.482690 Eh
Sum of electronic and thermal Enthalpies -1104.481746 Eh
Sum of electronic and thermal Free Energies -1104.540990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6250 0.2980 -0.1197 6.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4160 -69.9137 -92.8327 -0.4435 -0.0581 -0.4539

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