Version2.4 2021-04-27T08:48:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)N)[NH2+][C@@]1(CCSC1)C(=O)[O-] C41804779 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)N)[NH2+][C@@]1(CCSC1)C(=O)[O-] C01[X(C8H14N2O3S1)] 78 C1 242 C[C@@H](C(=O)N)[NH2+][C@@]1(CCSC1)C(=O)[O-] C[C@@H](C(=O)N)[NH2+][C@@]1(CCSC1)C(=O)[O-] C[C@H]([NH2+][C@@]1(CCSC1)C([O-])=O)C(N)=O InChIKey=JCJGPYJLMGGSDS-YLWLKBPMSA-N InChI=1S/C8H14N2O3S/c1-5(6(9)11)10-8(7(12)13)2-3-14-4-8/h5,10H,2-4H2,1H3,(H2,9,11)(H,12,13)/t5-,8+/m0/s1 InChI=1/C8H14N2O3S/c1-5(6(9)11)10-8(7(12)13)2-3-14-4-8/h5,10H,2-4H2,1H3,(H2,9,11)(H,12,13)/t5-,8+/m0/s1/f/h10H,9H2 C[C@@H](C(=O)N)[NH2+][C@@]1(CCSC1)C(=O)[O-] C01[X(C8H14N2O3S1)] 78 C01 242 C[C@@H](C(=O)N)[NH2+][C@@]1(CCSC1)C(=O)[O-] C[C@@H]([C]([NH2])=O)[NH2][C@@]1(CCSC1)[C]([O])=O C[C@H]([NH2][C@@]1(CCSC1)C([O])=O)C(N)=O InChIKey=LKHBZFNWQRBHSE-YLWLKBPMSA-N InChI=1S/C8H14N2O3S/c1-5(6(9)11)10-8(7(12)13)2-3-14-4-8/h5H,2-4,10H2,1H3,(H2,9,11)/t5-,8+/m0/s1 InChI=1/C8H14N2O3S/c1-5(6(9)11)10-8(7(12)13)2-3-14-4-8/h5H,2-4,10H2,1H3,(H2,9,11)/t5-,8+/m0/s1/f/h9H2 1114.3970604803 -1042.0956464 1-A 3116.1588 58 184 242 |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| -91.95672 -20.56124 -20.48361 -20.47661 -15.70934 -15.59695 -11.38196 -11.33022 -11.32409 -11.30995 -11.28309 -11.28242 -11.27059 -11.26172 -8.96756 -6.65025 -6.64914 -6.64703 -1.43150 -1.38195 -1.34087 -1.27250 -1.23793 -1.15764 -1.08796 -1.01846 -1.00522 -0.94236 -0.85060 -0.83775 -0.81438 -0.79643 -0.74924 -0.74197 -0.70818 -0.68788 -0.68554 -0.64884 -0.64685 -0.63378 -0.61362 -0.59803 -0.58355 -0.57899 -0.57498 -0.56928 -0.55996 -0.55149 -0.53266 -0.52492 -0.50407 -0.46080 -0.45657 -0.43978 -0.39816 -0.37778 -0.37516 -0.36178 |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|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| 0.15641 0.15846 0.16508 0.20728 0.21982 0.22400 0.23021 0.23548 0.24748 0.25964 0.26847 0.27544 0.28765 0.29139 0.31214 0.32455 0.32914 0.33679 0.34646 0.35516 0.38688 0.39201 0.42774 0.43987 0.44942 0.45109 0.49366 0.54228 0.54774 0.55693 0.57810 0.58537 0.59898 0.63736 0.68289 0.68675 0.69752 0.74758 0.74990 0.76223 0.77796 0.79771 0.80649 0.81642 0.82516 0.85821 0.86422 0.88137 0.89944 0.91669 0.93943 0.95028 0.95554 0.96474 0.98169 0.98711 1.00463 1.01139 1.03298 1.04013 1.04515 1.07841 1.08219 1.08731 1.10406 1.11192 1.12721 1.12786 1.13794 1.13892 1.15271 1.16409 1.17449 1.19274 1.20277 1.20373 1.21299 1.22223 1.23822 1.24583 1.25751 1.28850 1.30086 1.30907 1.32329 1.34950 1.36734 1.37214 1.39730 1.40531 1.41542 1.45576 1.47732 1.48861 1.50819 1.53805 1.56275 1.62319 1.67132 1.69755 1.72761 1.73518 1.77388 1.79106 1.85375 1.89437 1.90878 1.94247 1.95571 1.98279 1.99272 2.00827 2.03328 2.05739 2.07160 2.10076 2.11361 2.12693 2.15414 2.17370 2.18934 2.20172 2.21838 2.22702 2.24148 2.25860 2.28315 2.29316 2.31821 2.32789 2.34802 2.35724 2.38793 2.39711 2.40987 2.42449 2.45406 2.47858 2.49892 2.51567 2.53127 2.55939 2.57851 2.58699 2.61880 2.64887 2.66172 2.68869 2.70182 2.72716 2.76691 2.84196 2.85193 2.93668 2.95008 2.98383 2.98893 3.01857 3.03569 3.05679 3.07488 3.13886 3.19799 3.22100 3.34779 3.35269 3.38059 3.43557 3.43821 3.62250 4.24582 4.31312 4.34001 4.50294 4.59305 4.60691 4.66059 4.69402 4.76356 4.82486 4.90260 5.05123 5.05785 5.20076 14.10055 0.4281 -6.5251 2.4912 6.9975 |XX|YY|ZZ|XY|XZ|YZ| -90.9665 -110.7020 -89.1041 3.4501 4.1676 -7.5962 |XX|YY|ZZ|XY|XZ|YZ| 5.9577 -13.7778 7.8201 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0.7949 0.8537 0.4900 0.6612 0.7830 0.7774 0.3077 0.2883 0.6601 0.8349 0.6957 0.8208 0.5683 0.8571 0.1986 0.7177 0.8569 0.2088 0.5181 0.6345 0.6595 0.4479 0.2325 0.2968 0.5407 0.7600 0.8531 0.6793 0.6317 0.8509 0.7602 0.6923 0.8571 0.8568 0.8270 0.5318 0.4501 0.8562 0.8535 0.8566 0.7859 0.8184 0.6431 0.7686 0.3657 0.8130 0.6477 0.8371 0.8193 0.8363 0.8496 0.8571 0.8239 0.8335 0.7725 0.8346 0.7602 0.4412 0.0380 0.8512 0.1120 0.2292 0.8505 0.8448 0.7547 0.6889 0.7267 0.2028 0.0403 0.8286 0.2444 0.8072 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 1 6 8 7 7 1 1 6 6 6 16 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1922.62320 3959.92013 4820.45842 0.99998 -0.00641 0.00010 0.00640 0.99885 -0.04758 0.00020 0.04758 0.99887 1 0.04505 0.02187 0.01797 0.93869 0.45575 0.37439 60.68 100.14 106.21 126.67 140.76 194.25 281.80 283.78 350.80 377.78 398.93 436.79 503.24 545.18 575.30 625.16 728.28 737.49 825.31 860.47 983.58 1036.92 1059.94 1106.33 1153.40 1198.48 1255.98 1275.30 1297.84 1312.76 1336.02 1407.51 1464.26 1484.00 1515.20 1614.61 1634.44 1658.45 1726.99 1751.77 1796.29 1831.21 1872.22 1921.49 1985.92 2022.01 2037.69 2068.16 2090.20 2142.43 2173.40 2199.46 2245.74 2256.99 2316.21 2347.26 2353.42 2366.10 2380.91 2394.90 2595.75 2620.91 2823.40 2860.53 4634.69 4671.13 4688.71 4699.53 4737.42 4754.04 4754.30 4786.33 4809.86 4855.51 5278.08 5365.54 5445.35 5599.56 0.250678 0.264305 0.265250 0.209434 -1041.844969 -1041.831341 -1041.830397 -1041.886213 1.872078D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C[C@@H](C(=O)N)[NH2+][C@@]1(CCSC1)C(=O)[O-] C41804779 RHF 6-31G(d) (6D,10F) C1 218.072514 |X|Y|Z| 43.650268 28.841734 19.465405 29.046284 5 6 16 4 1 |36.858105| |12.482641|36.858105| |8.826967|17.737228|0.500000| |7.626181|12.472749|0.244944|36.858105| |6.339917|8.104804|0.164482|15.889479|73.516695| |5.663606|7.805895|0.208452|14.101278|14.945869|53.358707| |7.640634|12.670125|0.252593|7.843441|12.284384|7.319273|53.358707| |6.046988|9.379466|0.196318|8.372045|14.740296|7.594169|25.690378|0.500000| |7.763378|9.138666|0.187622|6.259959|10.877134|6.056721|25.700658|0.327535|0.500000| |5.253475|7.394884|0.208358|5.281823|8.231685|5.858426|17.092963|0.259182|0.253435|36.858105| |5.121668|6.083335|0.187256|4.226628|6.552650|4.962462|10.289914|0.157539|0.192300|12.472536|36.858105| |4.641071|4.806114|0.133283|3.544673|5.835194|4.109174|8.263287|0.133131|0.186479|7.577128|12.360287|36.858105| |3.936511|4.235126|0.110260|3.401084|5.942613|3.860126|8.137133|0.145449|0.194851|7.078204|6.994284|10.389259|388.023441| |4.005774|4.936312|0.131458|4.038382|6.891835|4.570489|10.559840|0.201852|0.204669|12.472246|7.869137|7.168089|74.201379|36.858105| |4.305360|6.276459|0.198843|5.261111|7.872201|6.456663|10.440770|0.204608|0.156987|12.112980|7.314549|4.848144|32.792998|7.440763|36.858105| |4.482424|6.980909|0.211778|6.835993|9.778743|8.590087|10.247717|0.228900|0.150174|8.089868|5.382090|3.954612|27.499435|5.662194|15.410369|73.516695| |3.503102|4.613608|0.147741|3.980559|6.149223|5.148242|7.242302|0.141277|0.120935|8.129824|6.557846|4.490261|29.874112|6.361959|15.719430|15.106164|73.516695| |17.580170|8.808451|0.173209|7.007478|12.233910|6.850755|9.420927|0.165241|0.218036|4.642324|4.349474|4.226768|27.594000|3.826076|3.793272|7.097616|5.543629|0.500000| |17.584483|8.882371|0.212384|6.947428|10.036198|8.053277|7.566352|0.132192|0.150490|4.243756|4.232589|3.804342|23.010666|3.321970|3.767204|7.126119|5.613419|0.301574|0.500000| |17.564670|8.784431|0.211387|5.516598|8.496361|6.052730|9.382260|0.145776|0.208075|5.344494|5.888523|5.618425|30.717036|4.115301|4.158056|7.219286|6.217947|0.299255|0.301824|0.500000| |5.111254|7.297604|0.229823|9.561954|11.109014|25.949420|7.126023|0.146788|0.117456|4.549955|3.883619|3.091687|20.241501|3.451407|5.428773|13.206670|7.723548|0.121656|0.146518|0.118079|0.500000| |4.533580|5.725726|0.150596|9.646864|13.825610|25.954025|6.066357|0.133997|0.106060|3.670294|3.112200|2.649598|18.197408|3.014240|4.078504|9.563815|5.965655|0.118720|0.131321|0.102118|0.316948|0.500000| |5.977809|6.826838|0.232063|4.485582|6.681690|5.386461|9.462104|0.144102|0.174551|8.689714|17.573449|8.732936|37.287592|5.610111|6.390492|9.164146|10.079153|0.131137|0.139938|0.200241|0.118307|0.091620|0.500000| |4.039366|4.765805|0.150995|3.610367|5.644690|4.440874|7.632352|0.128899|0.141458|9.132547|17.634940|8.779232|41.928235|6.993254|7.179044|8.946245|13.709980|0.097463|0.097686|0.124805|0.098664|0.078846|0.304453|0.500000| |5.357146|4.989219|0.133562|3.621628|6.000574|4.151447|8.003344|0.127583|0.193949|6.146232|8.676620|17.599015|56.295749|5.556322|4.176018|6.428345|6.710525|0.136443|0.119439|0.195884|0.085044|0.074103|0.220869|0.174916|0.500000| |3.777053|3.850041|0.109718|2.982104|4.930917|3.575725|6.198880|0.105706|0.135094|5.655073|8.748326|17.631741|55.867043|5.662143|4.122579|6.014147|7.231099|0.096308|0.090100|0.125182|0.075351|0.064900|0.192869|0.224992|0.303197|0.500000| |3.373334|4.086506|0.114261|3.459396|5.842509|4.105965|7.687463|0.150686|0.146075|8.972490|6.930099|6.124405|55.695625|17.658240|7.148074|9.240664|12.822723|0.088603|0.080504|0.096794|0.087936|0.076130|0.139940|0.202556|0.130214|0.149869|0.500000| |3.774587|4.661853|0.119200|4.116337|7.378694|4.595554|9.891880|0.222619|0.193642|8.680355|5.617008|5.303420|56.071784|17.592376|6.487373|9.915018|9.603418|0.103926|0.087696|0.103527|0.094401|0.086080|0.123855|0.140837|0.125521|0.121346|0.301784|0.500000| 1041.038334 -4686.259993 1598.491631 -109.762758 -2156.492787 1114.397141 -1042.095646 2.001016 400FFFFFFFFFFFE3 4217B667BE800000 41AA2A60D234F72C 4073400000000000 C018000000000000 40D22E8000000000