Version2.4 2021-04-27T11:02:03Z 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 CC(C)(C(=O)N[C@H]1CCC[C@@H]1C#N)[NH3+] C61890451 RHF 6-31G(d) (6D,7F) CC(C)(C(=O)N[C@H]1CCC[C@@H]1C#N)[NH3+] C01[X(C10H18N3O1)] 90 C1 246 N#C[C@H]1CCC[C@@H]1NC(=O)C([NH3+])(C)C N#C[C@H]1CCC[C@@H]1NC(=O)C([NH3+])(C)C CC(C)([NH3+])C(=O)N[C@H]1CCC[C@@H]1C#N InChIKey=JKMGGYUORDGTDI-SFYZADRCSA-O InChI=1S/C10H17N3O/c1-10(2,12)9(14)13-8-5-3-4-7(8)6-11/h7-8H,3-5,12H2,1-2H3,(H,13,14)/p+1/t7-,8+/m1/s1 InChI=1/C10H17N3O/c1-10(2,12)9(14)13-8-5-3-4-7(8)6-11/h7-8H,3-5,12H2,1-2H3,(H,13,14)/p+1/t7-,8+/m1/s1/fC10H18N3O/h12-13H/q+1 CC(C)(C(=O)N[C@H]1CCC[C@@H]1C#N)[NH3+] C01[X(C10H18N3O1)] 90 C01 246 N#C[C@H]1CCC[C@@H]1NC(=O)C([NH3+])(C)C N#C[C@H]1CCC[C@@H]1[NH][C](=O)C([NH3])(C)C CC(C)([NH3])C(=O)N[C@H]1CCC[C@@H]1C#N InChIKey=WIVJIJVLZUEYPN-SFYZADRCSA-N InChI=1S/C10H18N3O/c1-10(2,12)9(14)13-8-5-3-4-7(8)6-11/h7-8H,3-5H2,1-2,12H3,(H,13,14)/t7-,8+/m1/s1 InChI=1/C10H18N3O/c1-10(2,12)9(14)13-8-5-3-4-7(8)6-11/h7-8H,3-5H2,1-2,12H3,(H,13,14)/t7-,8+/m1/s1/f/h13H 967.2379732757 -627.1871663 1-A 3070.8554 53 193 246 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.69032 -15.85537 -15.74338 -15.70528 -11.51653 -11.48202 -11.41187 -11.41148 -11.40236 -11.39563 -11.38691 -11.35332 -11.34790 -11.33948 -1.56842 -1.48092 -1.40297 -1.36375 -1.27029 -1.24202 -1.12811 -1.12513 -1.10633 -1.04192 -0.97164 -0.95588 -0.94328 -0.92418 -0.92198 -0.86468 -0.83604 -0.82090 -0.80984 -0.77471 -0.76572 -0.73667 -0.72561 -0.72134 -0.71725 -0.70906 -0.70448 -0.68935 -0.68171 -0.66975 -0.65501 -0.64114 -0.62771 -0.61176 -0.59554 -0.59239 -0.58165 -0.57924 -0.53082 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196.14499 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 68.9998 78.5341 87.0000 109.7174 112.8540 172.9188 185.2428 249.2248 256.3367 271.0215 290.1788 320.7280 330.6875 350.6829 384.6017 416.7264 434.6203 463.0422 486.8486 543.9526 605.0417 621.8383 629.1719 651.2755 681.2674 830.8337 838.3801 855.0406 895.0616 956.4288 965.2391 1006.9712 1023.1455 1041.6669 1064.9320 1071.2893 1080.8240 1117.4250 1152.2177 1155.7840 1181.0421 1187.9246 1236.7237 1296.7820 1308.6520 1316.1316 1351.5958 1390.9623 1401.2584 1418.4708 1422.4750 1455.4605 1466.7631 1474.2194 1482.9261 1530.3675 1543.9004 1565.1722 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0.0687 0.1174 0.0664 0.1400 0.0680 0.0750 0.1680 0.2318 0.3096 0.3787 0.4125 0.5510 1.0041 0.5263 0.6062 0.7798 0.5788 0.8482 0.8107 0.8302 1.5207 1.0887 1.5753 1.4431 1.1950 1.6045 0.9772 1.0567 0.8395 1.7048 1.6207 1.3314 1.1058 1.8589 2.5758 2.5246 1.9716 1.4051 1.6093 2.3188 1.3013 1.5509 2.6774 1.7319 1.9467 1.9724 1.7443 1.7503 2.0078 2.0271 1.8043 1.8260 1.6283 1.6475 1.7059 1.6869 1.7606 1.7202 1.8188 1.9951 3.1134 2.0256 2.1384 16.0026 50.1135 6.5857 6.5578 6.3437 6.3674 6.6251 6.6774 7.0150 7.0578 7.0799 7.0859 7.1215 7.1560 7.1736 7.1239 7.8389 8.5992 9.0236 9.5073 3.6870 5.5404 21.9787 4.1426 1.8797 7.2137 14.0155 4.7005 4.4394 1.9088 10.8017 0.8175 4.1232 20.8747 8.1056 19.1161 15.9032 7.1783 23.1486 4.1751 27.9981 22.1312 3.2285 50.6361 10.7062 4.5065 7.4554 1.1302 5.1553 3.5728 1.0711 12.1998 7.4769 3.6109 9.2711 8.7608 2.0473 1.7695 17.7123 7.2254 1.4813 7.0641 16.7314 37.6240 2.7073 23.2904 126.5412 2.2514 2.4556 18.3215 23.5637 8.1771 15.3004 2.4452 1.2741 1.0554 12.4718 13.6739 23.5603 1.5734 2.4860 1.6777 12.4992 9.0880 11.3324 8.4968 306.8382 266.6665 52.9317 94.1908 229.1482 43.0846 1.3082 28.1196 5.2913 5.6713 15.0877 28.4186 7.4268 5.5733 15.4173 6.2173 6.7471 26.6817 3.4077 4.8445 150.9571 159.4466 121.6090 38.0416 0.0975 0.3179 0.2414 0.4861 0.4021 1.1222 2.1256 1.6183 1.6360 0.6644 0.5656 0.3259 0.0391 0.5069 0.4334 0.7499 0.2477 1.8262 1.7105 4.9524 1.6152 4.7536 4.3132 1.4763 2.3880 2.8406 1.4647 0.9158 9.4993 5.9863 6.1013 4.2307 2.7360 4.1229 4.7860 1.5015 4.7749 6.6569 2.9429 2.2030 3.4969 4.6572 6.5350 1.4502 4.9505 3.3412 1.6535 11.2625 5.9246 2.4986 3.6736 0.4228 5.5601 2.5325 2.7414 6.3877 6.3340 1.6217 1.0461 9.6624 10.3899 17.9706 15.6223 4.9221 7.8497 6.5083 1.4503 1.6018 6.4254 3.3447 7.3466 57.5061 21.7615 90.6395 1.0693 200.7194 32.5639 145.2030 34.8174 28.6941 109.1262 88.0182 44.5794 92.6950 48.8161 26.6481 69.7751 24.9749 43.6880 29.0192 0.6970 0.7241 0.7358 0.7242 0.6530 0.7458 0.7327 0.3697 0.7459 0.2696 0.5919 0.6465 0.5547 0.6684 0.7458 0.4807 0.7479 0.2604 0.3011 0.2610 0.2542 0.0361 0.2724 0.3630 0.3815 0.6120 0.7500 0.6558 0.1133 0.2857 0.1214 0.7268 0.7021 0.7494 0.2245 0.7472 0.5508 0.1989 0.5541 0.7352 0.5001 0.7481 0.7415 0.2728 0.4047 0.1514 0.7263 0.7477 0.7397 0.6098 0.7413 0.6362 0.6673 0.7401 0.7173 0.6424 0.7363 0.7497 0.7002 0.7496 0.7451 0.7377 0.7385 0.7499 0.6811 0.7348 0.3197 0.7500 0.7072 0.6260 0.4161 0.2296 0.4034 0.2111 0.2250 0.0213 0.5413 0.0797 0.6120 0.7038 0.4554 0.6725 0.7418 0.6163 0.7499 0.2490 0.0824 0.4937 0.5542 0.1798 0.8214 0.8400 0.8478 0.8400 0.7901 0.8544 0.8458 0.5398 0.8545 0.4247 0.7437 0.7853 0.7136 0.8013 0.8544 0.6493 0.8558 0.4133 0.4629 0.4139 0.4054 0.0697 0.4282 0.5327 0.5523 0.7593 0.8571 0.7921 0.2035 0.4444 0.2165 0.8418 0.8250 0.8568 0.3667 0.8553 0.7104 0.3318 0.7131 0.8474 0.6668 0.8559 0.8516 0.4286 0.5762 0.2630 0.8415 0.8557 0.8504 0.7576 0.8515 0.7777 0.8005 0.8507 0.8354 0.7822 0.8481 0.8570 0.8237 0.8569 0.8540 0.8490 0.8496 0.8571 0.8103 0.8472 0.4845 0.8571 0.8285 0.7700 0.5877 0.3734 0.5749 0.3487 0.3673 0.0418 0.7024 0.1477 0.7593 0.8261 0.6258 0.8042 0.8518 0.7626 0.8571 0.3988 0.1522 0.6611 0.7132 0.3049 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 29 30 31 32 6 6 6 6 8 7 6 1 6 6 6 6 1 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1373.54586 4098.98020 4633.32628 0.99996 -0.00574 0.00639 0.00564 0.99986 0.01574 -0.00648 -0.01571 0.99986 1 0.06306 0.02113 0.01869 1.31393 0.44029 0.38951 99.28 112.99 125.17 157.86 162.37 248.79 266.52 358.58 368.81 389.94 417.50 461.46 475.79 504.55 553.36 599.58 625.32 666.21 700.47 782.63 870.52 894.69 905.24 937.04 980.19 1195.38 1206.24 1230.21 1287.79 1376.09 1388.76 1448.81 1472.08 1498.73 1532.20 1541.35 1555.06 1607.73 1657.78 1662.92 1699.26 1709.16 1779.37 1865.78 1882.86 1893.62 1944.64 2001.28 2016.10 2040.86 2046.62 2094.08 2110.34 2121.07 2133.60 2201.86 2221.33 2251.93 2283.45 2336.39 2347.31 2353.24 2368.29 2372.54 2382.78 2397.81 2423.29 2467.01 2591.46 2649.72 2796.75 3722.45 4623.00 4632.98 4636.49 4643.59 4676.82 4693.64 4732.22 4739.74 4750.16 4750.23 4758.45 4769.20 4774.92 4793.55 5131.66 5279.15 5386.03 5566.26 0.305867 0.319696 0.320640 0.265873 -626.881299 -626.867470 -626.866526 -626.921294 1.836928D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE CC(C)(C(=O)N[C@H]1CCC[C@@H]1C#N)[NH3+] C61890451 RHF 6-31G(d) (6D,10F) C1 196.144987 |X|Y|Z| 46.447068 24.401004 17.833813 27.239768 5 6 5 |36.858105| |12.490152|36.858105| |7.502299|12.456757|36.858105| |7.281134|12.312888|7.557225|36.858105| |5.207177|8.145842|6.350690|15.864877|73.516695| |6.500878|7.620484|5.468884|14.175774|15.044973|53.358707| |4.513396|5.030453|3.945810|7.900835|12.171955|17.806352|36.858105| |4.018161|4.788883|3.886068|7.742720|14.561233|12.704679|17.665363|0.500000| |3.578050|3.768508|3.215204|5.111110|8.227485|10.136443|12.488144|0.246792|36.858105| |2.972836|3.083375|2.641391|3.948369|6.719466|6.875908|7.886846|0.191241|12.268718|36.858105| |3.173183|3.285754|2.705022|4.184212|7.200241|6.952172|7.957665|0.199715|7.619730|12.235333|36.858105| |4.252000|4.359485|3.346770|5.798563|9.190703|10.436741|12.343072|0.246079|8.001351|7.887282|12.427104|36.858105| |4.436885|4.189773|3.234951|5.135276|7.739927|9.516962|8.842813|0.174217|7.233022|6.886605|8.856118|17.521214|0.500000| |4.682065|4.890894|3.562436|6.124174|10.018734|8.984020|7.699362|0.194597|5.118760|5.011713|7.297856|12.932737|0.257695|36.858105| |4.891886|5.174469|3.699505|5.846775|9.873580|7.511621|5.626537|0.152031|4.003148|3.871254|5.153171|7.330070|0.173242|16.757050|53.358707| |7.735990|12.519599|7.720818|8.057410|13.200679|7.398319|4.264933|0.119332|3.218765|2.805367|3.122901|4.020826|0.104288|4.994074|8.121646|53.358707| |7.000002|8.982293|7.104793|5.793021|9.631565|5.898753|3.505712|0.097264|2.775587|2.456258|2.706465|3.374225|0.089808|4.088967|6.612429|25.690186|0.500000| |5.704477|9.161223|7.127954|7.781556|15.696694|6.939343|4.192994|0.123912|3.172083|2.783896|3.082248|3.838636|0.096489|4.685545|7.452304|25.594120|0.320404|0.500000| |7.123064|8.993768|5.650469|7.345414|12.051799|7.396462|4.500349|0.124589|3.327510|2.975446|3.448516|4.553875|0.117077|6.226923|11.381795|25.472899|0.320966|0.326320|0.500000| |17.569627|8.831879|6.866222|5.391121|7.605973|6.483051|3.601642|0.091827|2.972946|2.548367|2.718716|3.478997|0.100596|3.877018|5.696003|9.593864|0.208115|0.145162|0.175824|0.500000| |17.576811|8.739684|5.456884|6.674491|8.752308|8.860626|4.820143|0.116015|3.751451|3.198895|3.544725|4.953459|0.148655|5.707793|8.182610|9.514890|0.171574|0.145746|0.210644|0.300998|0.500000| |17.586113|8.847647|6.853713|6.465980|8.264056|8.934766|4.481480|0.107858|3.741726|3.019293|3.097735|4.071836|0.121585|4.144117|5.575132|7.591433|0.142717|0.126349|0.143647|0.304442|0.299976|0.500000| |6.798638|8.870756|17.590970|6.766327|9.793930|7.569354|3.956438|0.105673|3.356079|2.687650|2.668340|3.267471|0.089272|3.314381|4.519023|7.595680|0.143393|0.145028|0.125457|0.168020|0.139430|0.203037|0.500000| |5.473241|8.780331|17.597686|7.061654|12.425045|6.776928|3.809108|0.109272|3.113830|2.587139|2.642638|3.185405|0.083304|3.392597|4.799340|9.600313|0.177014|0.213116|0.145151|0.140805|0.122398|0.139908|0.301939|0.500000| |6.896205|8.790061|17.561520|5.489145|8.589283|5.864456|3.289181|0.089600|2.755104|2.328485|2.402195|2.922154|0.079720|3.154489|4.554190|9.468460|0.208782|0.171947|0.143929|0.207063|0.140494|0.171853|0.302134|0.299104|0.500000| |7.560967|7.251552|5.269119|9.429855|10.862126|26.040319|9.060015|0.180686|6.648610|4.648721|4.640350|6.858227|0.202576|5.892436|6.854472|6.818630|0.115910|0.124401|0.139652|0.147395|0.213657|0.236336|0.154915|0.125961|0.119606|0.500000| |3.262206|3.536403|3.167369|4.759682|7.990279|8.684287|8.754022|0.218420|17.610564|8.611765|5.674823|5.694887|0.143343|4.164302|4.676829|4.101106|0.072773|0.084143|0.084371|0.076556|0.091766|0.095519|0.093338|0.087051|0.075004|0.155452|0.500000| |3.706338|3.695179|3.171057|4.703634|7.214218|9.491894|8.836327|0.174556|17.537636|8.705972|6.133149|6.874220|0.205188|4.622836|5.045248|4.194589|0.074992|0.082385|0.088084|0.085375|0.108231|0.111872|0.093920|0.083099|0.076367|0.199959|0.302639|0.500000| |2.637928|2.795893|2.458921|3.554942|6.315551|5.841744|6.257129|0.173808|8.706896|17.609600|8.731536|5.857803|0.139977|4.232977|4.656029|3.519809|0.063296|0.072665|0.075373|0.063798|0.077407|0.074040|0.069350|0.068176|0.060391|0.107743|0.222309|0.176783|0.500000| |2.747730|2.760928|2.396031|3.374189|5.649866|5.793333|5.843217|0.139834|8.724789|17.607624|8.695076|6.236005|0.173254|4.253127|4.617393|3.417087|0.062110|0.068418|0.073807|0.066273|0.082395|0.078577|0.068282|0.064556|0.059546|0.115092|0.186998|0.225921|0.304327|0.500000| |2.953574|3.163250|2.636539|4.046545|7.391267|6.265327|6.838913|0.203179|6.124113|8.688309|17.584429|8.825996|0.174291|6.835965|6.984030|4.231088|0.074686|0.087492|0.095382|0.071240|0.090155|0.078801|0.071257|0.073056|0.065095|0.112409|0.141085|0.134765|0.226103|0.176866|0.500000| |2.899779|2.909993|2.419581|3.508801|5.992679|5.657919|5.677189|0.142748|5.686017|8.604191|17.620234|8.712707|0.217978|6.239379|6.375935|3.823431|0.069015|0.076179|0.086728|0.070332|0.091061|0.078672|0.066265|0.065222|0.060808|0.110094|0.124185|0.141685|0.186798|0.222479|0.302671|0.500000| 626.446412 -3383.034894 1248.478348 -86.315077 -1594.425212 967.238043 -627.187169 2.001182 401000000000000E 41E06DE4639FFFFB 4173A758FD28AC3D 4086B00000000000 400FFFFFFFFFFFFF 40BA480000000000