Version2.4 2021-07-02T13:05:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 27-Oct-2018 #N HF/3-21G OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC1=C[C@@H]2C[NH+]3[C@@H](C[C@@H]2C=C1I)CO[P@@](=O)(N3)[O-] C39469176 RHF 3-21G (6D,7F) COC1=C[C@@H]2C[NH+]3[C@@H](C[C@@H]2C=C1I)CO[P@@](=O)(N3)[O-] C01[X(C11H16I1N2O4P1)] 99 C1 231 [O-][P@]1(=O)N[NH+]2C[C@H]3C=C(OC)C(=C[C@H]3C[C@H]2CO1)I [O-][P@]1(=O)N[NH+]2C[C@H]3C=C(OC)C(=C[C@H]3C[C@H]2CO1)I COC1=C[C@@H]2C[NH+]3N[P]([O-])(=O)OC[C@@H]3C[C@@H]2C=C1I InChIKey=PYYBMSJQCGDAOD-HLTSFMKQSA-N InChI=1S/C11H16IN2O4P/c1-17-11-4-8-5-14-9(2-7(8)3-10(11)12)6-18-19(15,16)13-14/h3-4,7-9H,2,5-6H2,1H3,(H2,13,15,16)/t7-,8-,9+/m1/s1 InChI=1/C11H16IN2O4P/c1-17-11-4-8-5-14-9(2-7(8)3-10(11)12)6-18-19(15,16)13-14/h3-4,7-9H,2,5-6H2,1H3,(H2,13,15,16)/t7-,8-,9+/m1/s1/f/h13-14H COC1=C[C@@H]2C[NH+]3[C@@H](C[C@@H]2C=C1I)CO[P@@](=O)(N3)[O-] C01[X(C11H16I1N2O4P1)] 99 C01 231 [O-][P@]1(=O)N[NH+]2C[C@H]3C=C(OC)C(=C[C@H]3C[C@H]2CO1)I COC1=C[C@@H]2C[N@H]3N[P]([O])([O])OC[C@@H]3C[C@@H]2C=C1I COC1=C[C@@H]2C[NH]3N[P]([O])([O])OC[C@@H]3C[C@@H]2C=C1I InChIKey=FTRKBYQKXVVDTE-OCRDWSCQSA-N InChI=1S/C11H16IN2O4P/c1-17-11-4-8-5-14-9(2-7(8)3-10(11)12)6-18-19(15,16)13-14/h3-4,7-9,14H,2,5-6H2,1H3,(H,13,15)/t7-,8-,9+,19?/m1/s1 InChI=1/C11H16IN2O4P/c1-17-11-4-8-5-14-9(2-7(8)3-10(11)12)6-18-19(15,16)13-14/h3-4,7-9,14H,2,5-6H2,1H3,(H,13,15)/t7-,8-,9+,19?/m1/s1/f/h13H/t7-,8-,9+ 2365.5574540333 -8056.3304316 1-A 9928.0014 98 133 231 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| ********** -180.08443 -168.32420 -168.32294 -168.32285 -79.54747 -37.83635 -32.73108 -32.72668 -32.72662 -24.18039 -24.17843 -24.17834 -24.17385 -24.17385 -20.51137 -20.46246 -20.36824 -20.36571 -15.65294 -15.53963 -11.29102 -11.27650 -11.26994 -11.25968 -11.25547 -11.24785 -11.23702 -11.23425 -11.22866 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4272.34 4578.33 4616.93 4650.49 4654.33 4670.17 4698.89 4705.50 4724.69 4754.46 4766.51 4792.92 4797.74 4859.50 4863.93 5279.03 0.300071 0.316384 0.317328 0.254599 -8056.030361 -8056.014048 -8056.013103 -8056.075833 2.103975D-04 MUNgauss RevisionA2.1 retrievium 02-Jul-2021 DUDE COC1=C[C@@H]2C[NH+]3[C@@H](C[C@@H]2C=C1I)CO[P@@](=O)(N3)[O-] C39469176 RHF 3-21G (6D,10F) C1 397.985171 |X|Y|Z| 33.297914 25.542626 90.369958 42.517614 14 6 7 8 15 10 2 1 1 |36.858105| |13.204666|73.516695| |7.835247|24.992143|36.858105| |6.608406|14.154553|14.372189|36.858105| |4.334172|9.016080|7.735345|12.582470|36.858105| |3.928237|8.113616|6.521709|8.910680|17.500187|0.500000| |3.661540|6.925309|5.108396|7.565116|12.479566|0.250371|36.858105| |3.584325|6.624415|4.642302|6.276445|7.641381|0.155484|12.751571|53.358707| |4.131716|7.343068|4.974793|6.717214|6.675916|0.137952|8.787368|24.570559|0.500000| |3.201770|6.204513|4.334923|5.183739|6.386357|0.134627|7.576745|17.013445|0.249802|36.858105| |2.767106|5.343499|3.681425|4.335217|5.628023|0.127807|6.978099|12.513245|0.179995|17.671853|0.500000| |3.601527|7.543756|5.618730|6.189589|7.520729|0.152903|6.530831|10.412774|0.187729|12.447087|0.241022|36.858105| |3.727835|8.149024|6.705880|7.613205|12.390821|0.246559|7.576846|8.829501|0.155093|7.400016|0.182718|12.331999|36.858105| |3.101952|6.543273|4.958682|5.553216|8.844162|0.220508|6.811077|7.697699|0.129702|6.622155|0.190064|8.799825|17.574657|0.500000| |3.940961|9.465580|7.837270|6.746749|7.647632|0.189618|4.956709|6.051796|0.116858|4.913558|0.122988|7.656300|12.543780|0.247168|36.858105| |5.095582|14.236275|12.860734|7.846402|6.755833|0.170102|4.455636|5.515008|0.113278|4.171472|0.101849|5.908336|7.722425|0.159985|14.442867|36.858105| |4.208587|10.796141|6.109552|4.381807|3.882465|0.105747|2.981015|3.812838|0.079212|2.902634|0.073577|3.721966|4.259208|0.102757|6.282251|8.945450|6874.357145| |2.960483|5.557593|3.613770|4.050696|4.369696|0.098386|4.930460|10.310461|0.202892|12.299601|0.242999|7.590675|4.867288|0.122920|3.824640|3.450722|202.303192|36.858105| |2.639809|4.768713|3.012239|3.424555|3.660032|0.085676|4.402231|8.987492|0.179502|7.644769|0.189336|5.012988|3.777461|0.099029|3.047531|2.818867|171.696418|13.267014|73.516695| |2.852251|4.941869|3.088177|3.658571|3.787833|0.089088|4.855601|10.067702|0.223003|6.157355|0.151132|4.315037|3.553790|0.091769|2.878818|2.751202|166.971346|7.274718|20.377506|332.344906| |3.620121|6.066274|3.724415|4.450892|4.191319|0.095892|5.038135|10.299211|0.310071|5.893901|0.131755|4.627159|3.799402|0.093100|3.156598|3.142794|187.706135|6.687808|13.128056|75.995579|73.516695| |2.928013|5.222328|3.438767|4.330974|5.004218|0.116247|7.792101|17.451763|0.265144|7.916878|0.211769|5.055447|4.444516|0.117733|3.336186|3.081433|179.398582|6.564280|13.501152|66.157364|13.259797|53.358707| |2.406224|4.112822|2.508345|2.901290|2.995396|0.073673|3.737741|6.614164|0.139962|4.233107|0.112545|3.229945|2.806867|0.074514|2.352935|2.265158|142.900554|4.800384|12.561042|77.983221|12.263713|9.423427|73.516695| |17.602724|16.224304|6.903423|6.569479|4.383526|0.114637|3.754755|4.788678|0.110645|3.042249|0.074387|3.331146|3.574879|0.084234|3.686876|4.612741|296.323823|2.758775|4.465509|17.327495|6.128751|3.976060|4.221646|0.500000| |17.604876|16.226523|6.943316|6.595275|4.382069|0.105944|3.889488|5.472189|0.135673|3.527101|0.082818|3.855057|3.777466|0.086850|3.796908|4.646379|287.642166|3.342549|5.313402|20.567680|7.856833|4.448800|4.842184|0.298907|0.500000| |17.700503|16.803210|5.822338|4.863375|3.514403|0.090520|3.037580|4.096865|0.094813|2.766159|0.067396|3.094590|3.160011|0.074841|3.412643|4.342121|315.004005|2.624969|4.203993|15.767866|5.575279|3.453186|3.864883|0.299188|0.299001|0.500000| |7.317937|12.581685|9.103154|17.782346|8.532241|0.190213|7.105543|8.418150|0.199866|4.687869|0.109834|5.013673|5.547095|0.122815|4.895548|5.572012|286.353487|3.858138|6.081094|24.254490|8.780703|6.122569|5.509892|0.219422|0.217080|0.143861|0.500000| |3.738839|6.711306|4.708312|6.981988|8.801098|0.212398|17.607778|12.437672|0.217107|5.565447|0.144027|4.888630|5.499900|0.139558|4.104133|3.924916|215.259346|4.143630|6.994648|29.293673|8.849375|9.783249|6.705349|0.110811|0.110396|0.085798|0.211981|0.500000| |3.053646|5.812257|4.153109|5.502273|8.775808|0.217190|17.633354|12.491755|0.176360|6.990261|0.211917|5.820741|6.851478|0.201238|4.528273|3.898596|213.076004|4.581665|7.468629|27.684567|7.513717|9.988051|6.346178|0.086920|0.088676|0.072445|0.142026|0.299836|0.500000| |4.247967|9.049618|6.643439|6.843936|6.767296|0.138589|5.690108|9.323164|0.196613|8.891074|0.172712|17.609841|8.866146|0.174116|7.244615|6.514894|316.012743|7.180912|8.549114|26.795751|8.931311|6.284333|5.673610|0.104648|0.129702|0.100268|0.154390|0.127309|0.133388|0.500000| |3.108553|6.504841|4.571532|4.689546|5.493049|0.123838|4.909875|7.580570|0.139466|8.928309|0.211591|17.573363|8.806268|0.215888|6.892665|5.183365|280.437608|6.906253|8.206956|23.495290|6.888501|5.724228|5.204661|0.079688|0.091091|0.076529|0.109199|0.107862|0.130813|0.302306|0.500000| |3.295017|7.612315|5.570134|4.895751|5.564273|0.147771|4.058694|5.067520|0.097099|4.247327|0.111251|6.206772|8.535649|0.217380|17.786056|9.127159|476.853472|3.441336|4.938894|16.079038|4.887262|4.000348|3.814546|0.086078|0.088133|0.082057|0.106683|0.095246|0.108393|0.158234|0.177959|0.500000| |2.638158|5.028048|3.233098|3.485555|3.799959|0.088419|4.101474|7.561314|0.145243|8.878912|0.215895|6.785437|4.464782|0.117331|3.648283|3.228815|195.708321|17.682104|16.665477|33.723379|8.710060|6.864107|7.167317|0.068212|0.080962|0.066163|0.090714|0.096514|0.110594|0.171862|0.201808|0.094758|0.500000| |3.328879|6.201446|3.939413|4.302650|4.292674|0.095949|4.576134|9.176460|0.210070|8.843453|0.173537|7.235731|4.680751|0.112805|3.883362|3.659246|215.162681|17.651792|16.403034|41.508646|13.395659|7.526380|7.924542|0.083958|0.107311|0.081918|0.114963|0.110190|0.112857|0.228253|0.177843|0.095566|0.299449|0.500000| |2.881913|5.050595|3.294961|4.204264|4.818325|0.116930|7.721371|12.641337|0.213890|5.844892|0.160865|4.248646|4.030149|0.107926|3.103065|2.913977|171.843537|4.893184|9.793374|48.947363|11.161237|25.675858|11.238182|0.081897|0.088365|0.069314|0.125501|0.232152|0.204687|0.109665|0.099390|0.076047|0.110655|0.121457|0.500000| 8035.103310 -23825.111919 5673.190641 -305.070086 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