PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

tl(i)s2 (mdtctl)   8023 Tl(I)S2 (MDTCTL)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  8013 Thallium(III)(EDTA) (Geo)C10H12N2O8Tl
  8014 Thallium(III)(EDTA)C10H12N2O8Tl
  8015 Thallium fluorideFTl
  8016 Thallium fluoride (TlF) (Geo)FTl
  8017 [Tl(III)F(H2O)5](2+)H10O5FTl
  8018 [Tl(III)F(H2O)5](2+) (Geo)H10O5FTl
  8019 trans-Tl(III)F2(H2O)4(+)H8O4F2Tl
  8020 trans-Tl(III)F2(H2O)4(+) (Geo)H8O4F2Tl
  8021 Tl(I)O6F3 (EMAPAJ) (Geo)C12H24O6F6PTl
  8022 Tl(I)S2 (MDTCTL) (Geo)C3H6NS2Tl
  8023 Tl(I)S2 (MDTCTL) C3H6NS2Tl
  8024 Tl(I)S3(+) (SITYAV) (Geo)C6H12S3Tl
  8025 Tl(I)S3(+) (SITYAV)C6H12S3Tl
  8026 Tl(III)O3S3 (JIVQEK) (Geo)C15H12N3O3S3Tl
  8027 Tl(III)O3S3 (JIVQEK)C15H12N3O3S3Tl
  8028 Tl(III)S4(-) (TUBMIM) (Geo)C12H8S4Tl
  8029 Tl(III)S4(-) (TUBMIM)C12H8S4Tl
  8030 Tl(III)S6 (MSCTHL) (Geo)C9H18N3S6Tl
  8031 Tl(III)S6 (MSCTHL)C9H18N3S6Tl
  8032 Thallium chloride, cationClTl
  8033 Thallium chlorideClTl


ΔHf: 7.6 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Tl(I)S2 (MDTCTL)
 H=7.6 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.56268844 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.95964820 +1   54.7402048 +1    0.0000000 +0     2     1     0
  N     2.69458391 +1   56.7295569 +1  179.9777839 +1     3     2     1
  H     2.13422832 +1  174.1522133 +1 -129.1495207 +1     4     3     2
  H     1.78016098 +1   65.4701896 +1  101.7316514 +1     5     4     3
  H     1.79108354 +1   65.0892524 +1   67.0415150 +1     5     4     6
  H     2.13262998 +1   75.8112395 +1 -154.6260333 +1     4     3     1
  H     1.78825774 +1   65.2835241 +1 -146.8677440 +1     8     4     3
  H     1.79222908 +1   65.2450393 +1   66.5229337 +1     8     4     9
  C     1.10230564 +1   39.8045147 +1  -33.3129582 +1     5     4     7
  C     1.32517315 +1   33.3160745 +1  154.6676091 +1     4     3     8
  C     1.10935770 +1   36.1126121 +1  -36.9778793 +1    10     8     4