Version2.5 2022-11-15T13:39:18Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 06-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=C(NC(=N)N1)C1NC1C#N RHF 6-31G(d) (6D,7F) CC1=C(NC(=N)N1)C1NC1C#N C1[X(C7H9N5)] 57 C1 198 CC1=C(NC(=N)N1)C1NC1C#N Cc1c(C2NC2C#N)[nH]c(=N)[nH]1 CC1=C(NC(=N)N1)C2NC2C#N InChIKey=LFRNYSGXYIIBSZ-UHFFFAOYSA-N InChI=1S/C7H9N5/c1-3-5(12-7(9)10-3)6-4(2-8)11-6/h4,6,11H,1H3,(H3,9,10,12) InChI=1/C7H9N5/c1-3-5(12-7(9)10-3)6-4(2-8)11-6/h4,6,11H,1H3,(H3,9,10,12)/f/h9-10,12H CC1=C(NC(=N)N1)C1NC1C#N C01[X(C7H9N5)] 57 C1 198 CC1=C(NC(=N)N1)C1NC1C#N NC[C@@H]1N[C@@H]1[C@@H]1N[C@H](N[C@@H]1C)N C[C@H]1N[C@H](N)N[C@H]1[C@H]2N[C@H]2CN InChIKey=OWUYCSJKWXKHFG-UOYQFSTFSA-N InChI=1S/C7H17N5/c1-3-5(12-7(9)10-3)6-4(2-8)11-6/h3-7,10-12H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1 InChI=1/C7H17N5/c1-3-5(12-7(9)10-3)6-4(2-8)11-6/h3-7,10-12H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1 5.417694976263D+02 -2.606813372997D+03 669.7706761221 -542.4925219 1-A 2066.0101 43 155 198 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.60690 -15.59704 -15.58370 -15.57511 -15.48719 -11.33401 -11.32590 -11.31564 -11.27877 -11.27492 -11.27376 -11.25197 -1.35839 -1.33090 -1.22633 -1.19156 -1.16641 -1.05362 -0.98488 -0.96852 -0.90616 -0.84727 -0.79234 -0.76729 -0.73394 -0.68630 -0.66122 -0.63878 -0.63130 -0.59656 -0.58365 -0.58124 -0.57045 -0.55900 -0.55501 -0.54446 -0.47126 -0.46724 -0.44839 -0.43687 -0.40431 -0.40223 -0.27045 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.16125 0.17241 0.19571 0.21518 0.23640 0.24330 0.26522 0.27183 0.27590 0.29031 0.30183 0.31922 0.33740 0.34564 0.36350 0.40034 0.40058 0.43758 0.45676 0.47295 0.48126 0.51415 0.55959 0.60140 0.62102 0.66166 0.67801 0.73095 0.73873 0.74909 0.77542 0.78284 0.79260 0.80413 0.81419 0.83480 0.84138 0.85128 0.86504 0.87090 0.88686 0.89676 0.91258 0.92124 0.96142 0.99190 1.00266 1.02890 1.03414 1.05270 1.07227 1.07578 1.09202 1.10549 1.11699 1.12504 1.14470 1.15553 1.16642 1.17121 1.18183 1.19331 1.21279 1.22186 1.23291 1.26259 1.26844 1.27121 1.31762 1.39728 1.42186 1.44233 1.49354 1.50779 1.55672 1.57934 1.60373 1.60785 1.63054 1.65763 1.69104 1.72392 1.76053 1.77033 1.77829 1.79279 1.85169 1.86489 1.87872 1.90979 1.94234 1.98038 2.02576 2.03689 2.07599 2.08039 2.11666 2.14449 2.15366 2.17496 2.21206 2.23307 2.25820 2.26074 2.31737 2.32598 2.35220 2.35906 2.40357 2.44553 2.46846 2.48170 2.53139 2.54068 2.56879 2.59646 2.60344 2.62397 2.68455 2.72261 2.73301 2.77997 2.83195 2.84795 2.89009 2.90992 2.91888 2.93672 2.94898 2.98039 3.00616 3.09899 3.11857 3.12341 3.17162 3.19451 3.27290 3.29737 3.35522 3.52736 3.57985 3.59893 3.71172 4.28178 4.38194 4.46369 4.49628 4.52978 4.59238 4.60681 4.77857 4.80426 4.87957 5.05430 5.16847

11.74706 -0.2325 8.2927 -1.8413 8.4978 |XX|YY|ZZ|XY|XZ|YZ| -59.0541 -77.6653 -73.8945 -1.8663 13.0354 1.4667

|XX|YY|ZZ|XY|XZ|YZ| 11.1505 -7.4607 -3.6899 -1.8663 13.0354 1.4667

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163.08580 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 35.4471 72.2351 119.6056 154.4917 170.8096 200.4612 239.6400 258.8590 278.0745 301.3128 418.0822 445.3902 501.5473 580.3796 614.5530 623.5735 659.0212 696.8917 758.2621 767.7614 819.8039 860.9544 920.1423 1019.7335 1030.8287 1066.5409 1074.2348 1099.9578 1166.2281 1193.1178 1200.9497 1238.4313 1293.2134 1323.3705 1352.8985 1372.6241 1403.3317 1523.6958 1538.7051 1552.9979 1574.4193 1595.1253 1620.2480 1627.8625 1642.6400 1902.3692 1918.0267 2626.1115 3200.4589 3250.6773 3294.3830 3336.9868 3350.7382 3762.1530 3792.6456 3914.5619 3919.9561 5.2697 7.9109 4.5704 2.1672 1.7967 3.9961 2.1440 4.5478 2.9554 1.7911 4.3809 2.6073 1.4597 3.6803 4.2744 8.1238 4.9132 4.7042 1.7685 2.0903 7.1303 4.1007 2.9936 4.7300 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14.2350 48.9246 25.2726 22.8378 7.3947 14.3520 1.6643 17.3189 59.1704 136.7173 4.2952 4.5387 1.5325 0.2481 0.5826 1.2102 2.6746 2.4520 3.4801 0.7753 3.9216 2.6853 0.8812 4.7212 1.3891 3.4278 6.1353 6.2724 7.1520 3.4345 2.1603 12.4684 5.9180 23.5911 4.0552 5.0027 11.1716 14.9609 1.5824 2.9330 3.2328 7.3747 4.5769 4.1041 55.8885 8.0324 22.4281 3.4197 15.5418 9.6512 7.7439 10.4260 15.5758 49.6602 44.8174 16.4568 157.9502 85.3392 204.8549 115.4148 55.0793 35.4074 127.8277 141.8375 147.7018 88.6429 37.7996 0.7242 0.7025 0.7424 0.7323 0.5961 0.6624 0.7025 0.6935 0.6367 0.7468 0.2550 0.7446 0.7479 0.4724 0.7003 0.2783 0.4460 0.3528 0.6977 0.6844 0.7492 0.5155 0.7001 0.7448 0.7433 0.4698 0.7267 0.1486 0.5229 0.7326 0.2654 0.7476 0.7500 0.5370 0.2209 0.4085 0.3149 0.5390 0.2232 0.3601 0.7296 0.3329 0.7396 0.4601 0.5477 0.2106 0.2256 0.2541 0.0686 0.7464 0.7500 0.5751 0.2056 0.3294 0.2887 0.2759 0.2751 0.8400 0.8253 0.8522 0.8454 0.7469 0.7969 0.8252 0.8190 0.7781 0.8551 0.4064 0.8536 0.8557 0.6417 0.8238 0.4354 0.6169 0.5216 0.8219 0.8126 0.8566 0.6803 0.8236 0.8537 0.8527 0.6393 0.8417 0.2587 0.6867 0.8457 0.4195 0.8556 0.8571 0.6987 0.3618 0.5801 0.4789 0.7004 0.3649 0.5295 0.8437 0.4995 0.8503 0.6302 0.7078 0.3479 0.3681 0.4053 0.1284 0.8548 0.8571 0.7302 0.3411 0.4955 0.4480 0.4325 0.4315

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 6 6 6 7 6 7 7 6 7 6 6 7 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1341.64323 2514.75603 3101.64651 0.99971 -0.00427 0.02382 0.00351 0.99949 0.03161 -0.02394 -0.03152 0.99922 1 0.06456 0.03444 0.02793 1.34517 0.71766 0.58187 51.00 103.93 172.09 222.28 245.76 288.42 344.79 372.44 400.09 433.52 601.53 640.82 721.61 835.04 884.20 897.18 948.18 1002.67 1090.97 1104.64 1179.51 1238.72 1323.88 1467.17 1483.13 1534.51 1545.58 1582.59 1677.94 1716.63 1727.90 1781.83 1860.65 1904.03 1946.52 1974.90 2019.08 2192.26 2213.85 2234.42 2265.24 2295.03 2331.18 2342.13 2363.39 2737.08 2759.61 3778.39 4604.75 4677.00 4739.88 4801.18 4820.96 5412.90 5456.77 5632.18 5639.94 0.178329 0.189314 0.190258 0.140732 -542.314193 -542.303208 -542.302263 -542.351790 1.661144D-04 MUNgauss RevisionA2.1 retrievium 15-Nov-2022 GDB_13 Smiles: CC1=C(NC(=N)N1)C1NC1C#N RHF 6-31G(d) (6D,10F) C1 163.085795 |X|Y|Z| 34.607283 24.615533 16.195421

23.984076 8 6 7 5 3

|36.858105| |12.767970|36.858105| |7.371544|14.318267|36.858105| |5.175600|8.643008|13.668713|53.358707| |5.150346|8.314424|8.379799|18.949589|36.858105| |3.900466|5.393898|5.462675|11.099163|15.055475|53.358707| |7.569734|13.608006|8.704989|12.009381|13.795309|10.743327|53.358707| |5.778580|7.471543|12.898516|10.349062|5.190054|5.391122|7.110367|36.858105| |4.056544|5.060005|7.666611|9.036287|4.515940|5.050530|5.629194|13.222678|53.358707| |4.271712|5.096796|7.253073|7.953205|4.206477|4.677886|5.513455|12.777581|17.952178|36.858105| |3.787631|4.590717|6.102763|7.824725|4.279782|4.898886|5.396066|7.355715|10.459472|13.092872|36.858105| |3.339533|3.983491|4.906424|6.815478|4.010333|4.789793|4.983235|5.239282|7.374027|7.358551|16.792052|53.358707| |17.540723|8.918334|5.854696|6.142109|4.657946|4.983768|9.139181|4.766572|4.797765|3.863212|3.617381|4.488188|0.500000| |17.531766|8.908586|5.785725|6.087898|4.675184|5.031616|9.178407|4.686054|4.802977|3.552119|3.166472|3.862132|0.301443|0.500000| |17.597860|8.920346|6.848903|6.332735|4.305446|4.576500|7.595506|6.411221|5.903192|4.685511|3.922675|4.581283|0.301850|0.301683|0.500000| |4.139767|6.045317|8.954334|26.101068|9.166517|9.830463|8.335142|6.842976|9.904220|5.849152|5.881720|7.018629|0.102219|0.102309|0.107866|0.500000| |3.766686|4.908774|4.600003|8.170018|10.116287|25.878365|10.148414|3.430987|4.305921|2.993084|3.116953|4.187836|0.100503|0.101920|0.088773|0.146801|0.500000| |6.849900|8.954171|6.077594|8.340845|9.109735|9.389277|26.115421|4.174186|4.654518|3.365929|3.311414|4.251965|0.180301|0.189409|0.138750|0.131560|0.209603|0.500000| |6.156722|6.753726|8.834672|7.642724|4.323630|4.630316|6.303641|17.698704|11.998036|8.813691|5.534696|5.739498|0.136286|0.140777|0.214353|0.140831|0.084576|0.107596|0.500000| |3.635884|4.256737|5.810326|6.886392|3.747780|4.328704|4.793418|9.234496|25.919756|9.299932|5.853075|6.010135|0.087862|0.090317|0.110591|0.151947|0.077015|0.083451|0.225282|0.500000| |3.869108|4.253686|5.433707|6.029301|3.437913|3.932076|4.646452|8.681427|11.932409|17.707016|9.003660|8.240066|0.098838|0.090769|0.122457|0.122487|0.071591|0.081407|0.220027|0.226118|0.500000| 541.769634 -2606.813534 925.515717 -72.735064 -1212.263247 669.770724 -542.492522 2.001334 4048000000000001 41C10AF3A07FFFFE 41595DB20CA6B298 40B0AE0000000001 3FEFFFFFFFFFFFFE 414030A680000001