Version2.4 2021-04-30T17:53:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH2+][C@@H](C)c1c(nc(s1)c2cc(ccc2C)C)C C49670091 RHF 6-31G(d) (6D,7F) CC[NH2+][C@@H](C)c1c(nc(s1)c2cc(ccc2C)C)C C01[X(C16H23N2S1)] 120 C1 335 CC[NH2+][C@H](c1sc(nc1C)c1cc(C)ccc1C)C CC[NH2+][C@H](c1sc(nc1C)c1cc(C)ccc1C)C CC[NH2+][C@@H](C)c1sc(nc1C)c2cc(C)ccc2C InChIKey=WZVYTKYSKBSPPE-LBPRGKRZSA-O InChI=1S/C16H22N2S/c1-6-17-12(4)15-13(5)18-16(19-15)14-9-10(2)7-8-11(14)3/h7-9,12,17H,6H2,1-5H3/p+1/t12-/m0/s1 InChI=1/C16H22N2S/c1-6-17-12(4)15-13(5)18-16(19-15)14-9-10(2)7-8-11(14)3/h7-9,12,17H,6H2,1-5H3/p+1/t12-/m0/s1/fC16H23N2S/h17H/q+1 CC[NH2+][C@@H](C)c1c(nc(s1)c2cc(ccc2C)C)C C01[X(C16H23N2S1)] 120 C01 335 CC[NH2+][C@H](c1sc(nc1C)c1cc(C)ccc1C)C CC[NH2][C@H](C1=[C]([N]=C(S1)[C]1[CH][C]([CH][CH][C]1C)C)C)C CC[NH2][C@@H](C)c1sc(nc1C)[C]2[CH][C](C)[CH][CH][C]2C InChIKey=DKYZHEMDOOSIFF-LBPRGKRZSA-N InChI=1S/C16H23N2S/c1-6-17-12(4)15-13(5)18-16(19-15)14-9-10(2)7-8-11(14)3/h7-9,12H,6,17H2,1-5H3/t12-/m0/s1 InChI=1/C16H23N2S/c1-6-17-12(4)15-13(5)18-16(19-15)14-9-10(2)7-8-11(14)3/h7-9,12H,6,17H2,1-5H3/t12-/m0/s1 1548.3216118017 -1125.500479 1-A 7729.6845 74 261 335 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.09339 -15.85406 -15.67336 -11.46582 -11.45158 -11.43342 -11.40685 -11.38964 -11.38001 -11.37662 -11.34320 -11.33803 -11.33177 -11.32347 -11.32004 -11.31345 -11.30822 -11.29581 -11.29246 -9.10419 -6.78665 -6.78571 -6.78398 -1.48923 -1.40887 -1.25730 -1.24720 -1.18945 -1.17563 -1.15845 -1.14444 -1.11167 -1.06094 -1.05239 -1.03899 -1.02035 -0.98024 -0.94645 -0.93977 -0.89296 -0.89066 -0.85764 -0.83234 -0.81337 -0.78472 -0.77688 -0.74779 -0.73923 -0.72670 -0.71776 -0.71469 -0.70677 -0.69658 -0.69014 -0.68718 -0.68004 -0.67413 -0.66464 -0.66196 -0.65327 -0.64868 -0.64111 -0.63408 -0.62898 -0.60625 -0.60315 -0.57825 -0.56657 -0.56479 -0.52395 -0.50628 -0.46828 -0.41232 -0.39601 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.01997 0.01819 0.04856 0.05506 0.06881 0.08179 0.08692 0.10336 0.11365 0.12936 0.13771 0.14194 0.15931 0.17101 0.17309 0.17960 0.18320 0.18484 0.18934 0.19190 0.19873 0.20586 0.21119 0.22127 0.22846 0.23685 0.24015 0.24631 0.24962 0.25703 0.26870 0.27184 0.27953 0.28677 0.30192 0.31597 0.32694 0.34219 0.35703 0.36758 0.39753 0.41541 0.42843 0.43236 0.45548 0.46923 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27.5307 104.7927 17.3945 1.6170 25.4190 27.0848 130.4903 3.8176 33.0898 6.9193 1.3172 5.5011 0.3326 17.8516 4.2047 25.6087 14.9553 8.8146 25.9534 216.1092 17.2213 79.1453 2.3814 53.1782 32.9223 7.8054 14.1791 5.7435 21.8464 20.0760 4.4735 20.6306 8.9256 20.9854 9.5282 23.4367 24.3014 1.2862 5.1856 23.3971 12.7206 6.9625 7.6987 14.4446 20.5939 31.9223 50.8559 2.6531 1.3422 0.5751 2.3007 0.2911 3.1024 1.1079 0.4414 0.1711 0.7589 0.7328 0.7902 0.2182 1.2768 1.4659 0.3827 1.5441 0.1918 1.0547 3.6162 2.5494 1.0967 1.9516 2.9073 1.4477 9.1659 2.6952 2.5397 3.8224 7.0120 7.6425 1.9476 0.9942 3.6462 3.7400 6.2000 2.2356 9.6367 0.6938 23.8193 18.1056 1.4621 1.0434 2.6777 5.0844 6.7746 2.9344 7.3761 6.5108 0.9625 3.6078 19.6391 11.7588 3.8065 1.5629 2.3492 0.3822 2.0836 4.4070 21.3429 1.4845 22.7231 9.5682 4.5338 5.6195 82.8562 3.0181 32.4441 107.8272 25.7957 6.1965 0.9089 14.5951 20.3374 43.5078 18.7451 12.5804 5.8883 4.3088 1.9637 15.5084 45.5440 8.0026 24.7692 16.2202 18.6512 16.0172 22.2974 9.2959 11.8705 5.3384 11.4625 813.6909 141.5375 31.7276 143.6586 6.4455 163.4150 108.4149 127.1177 101.2451 117.0159 108.7611 58.1025 57.7631 48.0945 55.4892 72.5575 80.4825 71.3961 35.7211 117.6487 111.8643 52.5000 36.5962 82.3323 23.5832 193.4013 23.1828 13.9063 0.6946 0.7066 0.7188 0.6701 0.7308 0.6648 0.6462 0.6624 0.6999 0.5345 0.7495 0.7088 0.2697 0.0897 0.2452 0.7496 0.6217 0.5038 0.6613 0.3857 0.4155 0.1117 0.4271 0.2804 0.6265 0.4044 0.1997 0.5475 0.4697 0.1245 0.0958 0.5348 0.6868 0.4955 0.5634 0.2137 0.7168 0.1444 0.3848 0.1787 0.1802 0.7345 0.7449 0.3523 0.5671 0.0601 0.5896 0.7381 0.6701 0.5408 0.1680 0.4278 0.6042 0.3992 0.7001 0.5080 0.5368 0.2693 0.1995 0.4506 0.7289 0.3074 0.2721 0.6405 0.2991 0.2869 0.6790 0.3357 0.3516 0.4945 0.7299 0.6583 0.7157 0.3189 0.6249 0.3230 0.6710 0.7416 0.6680 0.4128 0.7498 0.4268 0.7470 0.7500 0.7242 0.5462 0.7480 0.7169 0.4247 0.7281 0.7469 0.2781 0.3028 0.4027 0.4629 0.5827 0.6068 0.0451 0.0057 0.0241 0.0202 0.0100 0.7500 0.3830 0.6869 0.5751 0.7115 0.7491 0.7469 0.7305 0.3305 0.4738 0.6006 0.1330 0.5809 0.6697 0.1634 0.2037 0.0450 0.7369 0.8198 0.8281 0.8364 0.8025 0.8444 0.7986 0.7851 0.7969 0.8235 0.6966 0.8568 0.8296 0.4248 0.1646 0.3938 0.8569 0.7667 0.6700 0.7961 0.5567 0.5871 0.2010 0.5985 0.4380 0.7704 0.5759 0.3329 0.7076 0.6392 0.2215 0.1748 0.6969 0.8143 0.6627 0.7207 0.3522 0.8350 0.2524 0.5557 0.3032 0.3054 0.8470 0.8538 0.5211 0.7237 0.1134 0.7418 0.8493 0.8024 0.7020 0.2876 0.5992 0.7533 0.5706 0.8236 0.6737 0.6986 0.4244 0.3326 0.6213 0.8432 0.4702 0.4278 0.7808 0.4605 0.4459 0.8088 0.5027 0.5202 0.6618 0.8438 0.7940 0.8343 0.4836 0.7691 0.4882 0.8031 0.8517 0.8009 0.5844 0.8570 0.5983 0.8552 0.8571 0.8401 0.7065 0.8558 0.8351 0.5962 0.8426 0.8551 0.4352 0.4648 0.5741 0.6329 0.7364 0.7553 0.0863 0.0114 0.0470 0.0396 0.0198 0.8571 0.5539 0.8144 0.7302 0.8314 0.8566 0.8551 0.8443 0.4968 0.6430 0.7505 0.2347 0.7349 0.8022 0.2809 0.3385 0.0860 0.8485 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 33 34 35 36 37 38 39 40 41 42 6 6 7 1 1 6 1 6 6 6 7 6 16 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 2858.3644 10877.7295 12548.5716 0.99999 0.00301 -0.00249 -0.00303 0.99997 -0.00734 0.00246 0.00735 0.99997 1 0.03030 0.00796 0.00690 0.63139 0.16591 0.14382 31.17 46.92 64.23 70.26 87.71 121.28 142.50 161.71 188.88 199.74 261.02 280.64 285.81 341.55 351.28 378.16 385.62 400.74 417.65 471.81 503.57 512.72 526.95 650.21 682.47 718.26 729.50 756.86 799.71 858.64 865.95 999.70 1006.72 1057.24 1070.64 1078.99 1156.84 1166.91 1208.64 1271.02 1315.62 1344.69 1345.83 1389.20 1450.66 1451.71 1521.46 1567.42 1580.26 1591.43 1605.76 1611.75 1629.23 1651.05 1677.30 1688.34 1694.86 1718.19 1766.60 1782.24 1836.78 1877.67 1882.46 1919.08 1927.92 1994.26 2003.06 2059.92 2092.55 2095.30 2143.57 2187.91 2220.51 2235.34 2259.08 2260.41 2264.58 2265.28 2274.26 2284.70 2326.86 2339.89 2344.59 2344.94 2345.21 2350.66 2353.12 2353.39 2364.26 2365.40 2378.17 2413.69 2433.54 2527.26 2552.86 2620.13 2624.11 4618.50 4631.47 4641.72 4643.17 4644.83 4701.55 4722.55 4724.48 4729.52 4737.60 4738.79 4741.45 4749.11 4749.87 4763.15 4780.72 4782.85 4826.62 4837.34 4837.91 4867.38 5271.30 5362.90 0.390977 0.410781 0.411726 0.340594 -1125.109502 -1125.089698 -1125.088753 -1125.159885 2.385779D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC[NH2+][C@@H](C)c1c(nc(s1)c2cc(ccc2C)C)C C49670091 RHF 6-31G(d) (6D,10F) C1 275.158196 |X|Y|Z| 76.481257 37.766411 21.302306 39.478664 11 6 7 16 9 1 1 |36.858105| |12.525867|36.858105| |7.663110|12.683159|53.358707| |7.034555|9.203792|25.666928|0.500000| |7.290247|9.230117|25.683983|0.330666|0.500000| |4.871659|7.325100|16.886117|0.253498|0.256075|36.858105| |4.656762|6.961830|12.446039|0.181348|0.222167|17.650342|0.500000| |4.207265|6.110010|10.344580|0.196011|0.157738|12.484256|0.246428|36.858105| |3.884682|4.958508|10.596769|0.198338|0.210764|12.742806|0.250163|7.472778|36.858105| |3.332819|4.005276|7.567347|0.139615|0.168329|7.426598|0.195722|5.088229|14.085672|36.858105| |2.822817|3.219424|5.776381|0.114420|0.127559|5.086725|0.130822|4.004607|8.286574|13.884676|53.358707| |2.780199|3.140508|5.672225|0.119427|0.120743|4.854990|0.117106|4.074711|7.774486|8.601300|20.255547|36.858105| |3.316431|3.909269|7.555945|0.170885|0.147549|6.705404|0.141734|5.834943|10.901516|7.501889|10.185504|10.884760|388.023441| |2.358343|2.574150|4.395068|0.094225|0.092944|3.563048|0.088355|3.193109|4.882741|5.233069|10.561044|12.895925|48.194863|36.858105| |2.332444|2.486928|4.184880|0.092869|0.087680|3.228816|0.079017|2.974031|4.150836|4.117869|7.182731|7.724901|42.934065|13.632691|36.858105| |2.019348|2.118241|3.436790|0.075601|0.071779|2.618790|0.065535|2.467989|3.194097|3.206200|5.372986|5.070000|30.112359|7.830669|13.789969|36.858105| |1.816120|1.912277|3.058771|0.065812|0.064058|2.369404|0.060561|2.236415|2.871360|2.985081|5.067582|4.493831|25.462562|6.894162|8.049087|13.698068|36.858105| |1.826586|1.949050|3.134433|0.066230|0.065942|2.489115|0.064374|2.322877|3.078445|3.330659|5.907050|5.071453|26.420259|8.004465|6.961807|7.894970|13.800759|36.858105| |2.045878|2.221444|3.662514|0.076725|0.077458|2.987024|0.076870|2.722966|3.888896|4.372018|8.549041|7.584598|33.580498|13.604913|7.850980|6.707248|7.849880|13.689290|36.858105| |1.969401|2.162584|3.521202|0.071693|0.074627|2.948805|0.078402|2.670759|3.795762|4.546762|8.767378|6.302827|29.325084|7.401583|4.957258|4.378402|5.024261|7.616328|12.598156|36.858105| |1.934892|1.991343|3.162074|0.070428|0.065581|2.342466|0.058658|2.245262|2.738243|2.677483|4.240224|3.818278|25.149387|4.982586|7.537921|12.612010|7.542724|5.013717|4.378680|3.250295|36.858105| |3.172850|3.764032|6.447659|0.113475|0.147073|5.915275|0.187942|4.238998|7.404610|12.691054|10.623363|5.320948|33.669216|3.893452|3.187961|2.632171|2.526113|2.830331|3.552927|3.928841|2.251639|36.858105| |17.595060|8.920684|7.587502|0.143606|0.146330|4.037833|0.110877|3.686103|3.258409|2.861157|3.344887|2.414456|20.094547|2.084748|2.063383|1.814741|1.647723|1.657091|1.838060|1.782664|1.750634|2.788771|0.500000| |17.562983|8.778116|9.382368|0.170728|0.214028|4.557457|0.124636|3.738488|3.837021|3.432860|3.968279|2.817088|22.959464|2.389969|2.348225|2.034062|1.837308|1.855208|2.081793|2.011640|1.939074|3.348476|0.302288|0.500000| |17.564094|8.781196|9.394277|0.206145|0.179296|4.483766|0.113318|4.026095|3.740356|3.168123|3.758017|2.797083|24.164885|2.407522|2.436278|2.112250|1.874454|1.859880|2.066602|1.955081|2.052722|2.917765|0.302330|0.299979|0.500000| |8.786669|17.624088|12.426439|0.180899|0.217760|6.940368|0.216835|5.648349|4.707918|4.004591|4.296556|2.981593|25.242875|2.442253|2.315746|1.986708|1.821544|1.878993|2.147520|2.134582|1.852693|4.012682|0.211645|0.210320|0.172243|0.500000| |8.808276|17.663685|12.384917|0.223359|0.180986|6.658422|0.169207|6.785756|4.517693|3.592906|4.025072|2.950840|26.780308|2.455853|2.394920|2.055535|1.854656|1.880823|2.127128|2.064171|1.947582|3.322144|0.212668|0.172471|0.210353|0.301422|0.500000| |4.089973|5.527945|9.418570|0.209184|0.145453|8.749034|0.173103|17.559822|6.644325|4.549998|5.200956|4.120788|45.413204|3.309083|3.188217|2.635080|2.341228|2.386138|2.765413|2.630652|2.427685|3.673642|0.099052|0.099710|0.114810|0.132873|0.175930|0.500000| |3.425467|4.629181|7.546277|0.144421|0.127092|8.944107|0.210356|17.611422|6.938895|5.092727|5.560149|4.123252|39.832706|3.248694|2.953583|2.466041|2.272138|2.396024|2.828269|2.832420|2.213973|4.280022|0.085507|0.087187|0.091203|0.125656|0.138189|0.302435|0.500000| |4.423754|6.670860|9.241303|0.169543|0.141938|8.751293|0.216054|17.599761|5.471086|4.137018|4.529998|3.328441|31.382405|2.707526|2.555881|2.172962|1.985966|2.052650|2.361803|2.335472|2.009070|3.713256|0.111653|0.105802|0.114620|0.176930|0.229994|0.300224|0.302529|0.500000| |2.588479|2.743513|4.686178|0.107589|0.097544|3.505465|0.083713|3.227517|4.446996|4.158580|6.782284|7.202313|49.023531|8.902324|17.709990|8.995651|5.700336|4.997510|5.611311|4.044681|7.025352|3.178266|0.062899|0.071884|0.076422|0.069558|0.073468|0.098567|0.086712|0.076658|0.500000| |1.659344|1.732946|2.725011|0.058497|0.056921|2.092598|0.053932|1.995172|2.471925|2.556355|4.199644|3.584071|21.300896|4.962158|5.689411|8.907668|17.703630|8.966288|5.620284|4.118207|6.990766|2.218191|0.042157|0.046601|0.047617|0.045968|0.046871|0.057967|0.056266|0.049825|0.124833|0.500000| |1.673228|1.781562|2.820268|0.059012|0.059276|2.241889|0.058854|2.105960|2.712321|2.958806|5.087617|4.111935|22.302597|5.674815|4.998620|5.641218|8.981002|17.723042|8.947425|7.141878|4.100111|2.606066|0.042511|0.047263|0.047070|0.048115|0.047842|0.059547|0.060712|0.052284|0.108289|0.218039|0.500000| |2.020666|2.205864|3.589527|0.072136|0.077587|2.971759|0.080368|2.615412|3.822015|4.833513|9.466914|5.996652|27.805879|6.383783|4.460984|3.915556|4.348214|6.048090|8.834633|17.595992|2.999395|4.380153|0.050721|0.058064|0.055297|0.060975|0.057713|0.070630|0.076051|0.064010|0.104723|0.101476|0.160309|0.500000| |2.042705|2.287337|3.742347|0.075519|0.078208|3.252318|0.086716|2.973326|4.232653|5.090017|9.482160|6.614538|31.920369|6.701800|4.560176|3.906426|4.243923|5.790788|8.804532|17.586509|2.992007|4.332292|0.051373|0.057481|0.055985|0.063051|0.060993|0.080355|0.089846|0.071447|0.107689|0.098520|0.150054|0.303425|0.500000| |1.771522|1.929677|3.075060|0.062672|0.064764|2.544425|0.068255|2.354562|3.141139|3.639242|6.430278|4.684710|24.118930|5.549020|4.181291|3.973998|4.828331|7.415761|8.913857|17.597256|3.037787|3.284528|0.044981|0.050158|0.048904|0.053071|0.051519|0.064602|0.069526|0.058081|0.095970|0.115462|0.231481|0.301388|0.301910|0.500000| |1.841615|1.871174|2.938036|0.064881|0.061573|2.151170|0.054507|2.042262|2.488470|2.471778|3.894217|3.379019|21.902851|4.288211|5.898475|8.846841|6.675831|4.585201|3.934692|3.013633|17.553756|2.122969|0.046481|0.051712|0.054165|0.048591|0.050529|0.060657|0.055748|0.051285|0.153722|0.188404|0.108184|0.079036|0.076029|0.079250|0.500000| |1.791962|1.852018|2.902606|0.064365|0.059534|2.170384|0.054604|2.122337|2.497059|2.428907|3.789017|3.358855|22.653587|4.266804|5.857188|8.848290|6.730933|4.599603|3.928799|3.011742|17.556690|2.065746|0.045425|0.049531|0.052695|0.048033|0.050815|0.063872|0.058651|0.053070|0.151733|0.191621|0.108736|0.076166|0.078052|0.079998|0.302306|0.500000| |2.097920|2.145304|3.419032|0.077599|0.070546|2.487150|0.061513|2.391016|2.879161|2.742313|4.242786|3.851859|26.963795|4.721465|7.219189|8.833445|5.564826|4.169523|3.922789|2.997777|17.579514|2.284967|0.052439|0.058074|0.062669|0.054748|0.058434|0.072920|0.064547|0.059365|0.223122|0.140228|0.096080|0.077860|0.078400|0.076673|0.301909|0.301921|0.500000| 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