GENERAL INFO

Title: /GROUP_A/Triplet 6-Thiopyrylium
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4314
Program: Gaussian 16 ES64L-G16RevB.01
Author: Escayola, Silvia
Formula: C5H5S
Calculation type: Single point Structure
Method(s): UCAM-B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -591.198963616 Eh

Energy Value Units
HF -591.1989636 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.4410 0.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8028 -25.4071 -23.6061 0.0000 0.0000 0.0000

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