Version2.5 2022-11-15T10:36:11Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 05-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(C)N(C=CC#C)C(=N)N1 RHF 6-31G(d) (6D,7F) CC1=C(C)N(C=CC#C)C(=N)N1 C1[X(C9H11N3)] 63 C1 202 CC1=C(C)N(C=CC#C)C(=N)N1 Cc1c(C)[nH]c(=N)n1C=CC#C CC1=C(C)N(C=CC#C)C(=N)N1 InChIKey=HTWKQSCFQLVIMC-UHFFFAOYSA-N InChI=1S/C9H11N3/c1-4-5-6-12-8(3)7(2)11-9(12)10/h1,5-6H,2-3H3,(H2,10,11) InChI=1/C9H11N3/c1-4-5-6-12-8(3)7(2)11-9(12)10/h1,5-6H,2-3H3,(H2,10,11)/f/h10-11H CC1=C(C)N(C=CC#C)C(=N)N1 C01[X(C9H11N3)] 63 C1 202 CC1=C(C)N(C=CC#C)C(=N)N1 CCCCN1[C@@H](N)N[C@H]([C@H]1C)C CCCCN1[C@@H](N)N[C@@H](C)[C@H]1C InChIKey=JHBPKOYXOSVAJK-YIZRAAEISA-N InChI=1S/C9H21N3/c1-4-5-6-12-8(3)7(2)11-9(12)10/h7-9,11H,4-6,10H2,1-3H3/t7-,8+,9-/m0/s1 InChI=1/C9H21N3/c1-4-5-6-12-8(3)7(2)11-9(12)10/h7-9,11H,4-6,10H2,1-3H3/t7-,8+,9-/m0/s1 5.098745684684D+02 -2.492990287927D+03 651.0989056142 -510.4686231 1-A 2530.6922 43 159 202 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.61395 -15.59995 -15.50535 -11.34542 -11.27751 -11.27569 -11.27293 -11.24813 -11.24470 -11.22195 -11.21558 -11.20213 -1.36665 -1.22603 -1.18112 -1.07711 -1.05675 -1.00691 -0.98662 -0.92651 -0.87826 -0.79254 -0.76589 -0.72361 -0.69966 -0.66775 -0.65327 -0.64100 -0.62788 -0.59448 -0.59057 -0.58104 -0.57787 -0.55954 -0.55182 -0.54401 -0.49274 -0.42326 -0.41754 -0.41638 -0.37220 -0.32272 -0.26466 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.14346 0.20310 0.21298 0.22879 0.24195 0.25791 0.26558 0.27682 0.28671 0.29392 0.30870 0.31388 0.32934 0.34456 0.34804 0.36946 0.38784 0.40137 0.41001 0.45129 0.48307 0.51092 0.54580 0.57582 0.61025 0.64304 0.64512 0.66501 0.67183 0.69442 0.71171 0.74223 0.74598 0.75846 0.76859 0.77835 0.81164 0.82142 0.82899 0.84285 0.86194 0.87062 0.88298 0.91755 0.91908 0.94146 0.97387 0.97540 0.98107 0.99391 1.02549 1.03886 1.06063 1.07797 1.09164 1.09739 1.12457 1.12672 1.13909 1.15021 1.16004 1.18282 1.18839 1.19329 1.19846 1.21116 1.22479 1.25203 1.26058 1.28564 1.30794 1.36130 1.39516 1.43447 1.44791 1.47442 1.52326 1.54868 1.57041 1.58414 1.60147 1.62495 1.63730 1.64504 1.66197 1.73518 1.74959 1.78777 1.80270 1.80854 1.84009 1.85965 1.87805 1.89583 1.94052 1.99434 2.01619 2.03855 2.05289 2.07114 2.11619 2.12569 2.15197 2.16720 2.19768 2.23550 2.26293 2.28025 2.30606 2.31343 2.33980 2.39733 2.41665 2.43584 2.46335 2.47276 2.50536 2.53083 2.55462 2.59640 2.60163 2.63491 2.66835 2.69604 2.71868 2.72245 2.75431 2.79781 2.81883 2.85934 2.87691 2.91367 2.93589 2.94202 3.04956 3.05819 3.07459 3.11426 3.13283 3.19979 3.28726 3.33413 3.38232 3.57752 3.60676 3.70159 3.86907 4.43491 4.52317 4.54829 4.56798 4.59000 4.65115 4.69395 4.74312 4.86492 4.91231 5.08141 5.21655

11.10542 -5.3659 -1.9049 0.2892 5.7014 |XX|YY|ZZ|XY|XZ|YZ| -62.4493 -65.5567 -75.3425 -7.6077 -1.0545 0.6390

|XX|YY|ZZ|XY|XZ|YZ| 5.3335 2.2261 -7.5597 -7.6077 -1.0545 0.6390

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

917.95934 3325.42262 4220.56341 0.99998 0.00617 -0.00051 -0.00617 0.99998 0.00103 0.00052 -0.00103 1.00000 1 0.09435 0.02605 0.02052 1.96604 0.54271 0.42761 84.86 155.75 159.23 204.14 229.87 282.37 333.55 372.93 383.28 443.16 452.64 468.51 559.97 607.06 724.58 789.58 917.40 943.24 969.64 979.73 1070.30 1145.12 1160.04 1186.47 1255.94 1368.80 1391.14 1540.02 1574.64 1578.99 1667.13 1677.86 1695.91 1725.90 1795.48 1941.42 2007.16 2022.02 2111.68 2170.74 2237.90 2277.31 2281.57 2285.42 2333.42 2341.83 2362.30 2369.72 2635.39 2741.75 2790.04 3449.96 4603.83 4614.14 4672.96 4687.03 4751.28 4769.41 4928.78 4965.46 5274.17 5407.75 5625.21 0.200388 0.212208 0.213152 0.162756 -510.268235 -510.256415 -510.255471 -510.305867 1.690290D-04 MUNgauss RevisionA2.1 retrievium 15-Nov-2022 GDB_13 Smiles: CC1=C(C)N(C=CC#C)C(=N)N1 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 24.107394 43.384806 8.199138

20.468470 5 6 7 3 2

|36.858105| |12.766866|36.858105| |7.381927|14.362230|36.858105| |5.770389|7.440474|12.753280|36.858105| |5.151759|8.584567|13.414554|7.477416|53.358707| |3.817732|5.366040|7.677218|6.371404|18.658914|36.858105| |3.101133|4.086773|5.097235|4.417262|10.604166|14.338524|36.858105| |2.580307|3.211263|3.916572|3.736340|6.955883|7.957382|13.262797|36.858105| |2.250060|2.705429|3.223163|3.200437|5.332936|5.455209|7.254463|16.011756|36.858105| |5.168629|8.337491|8.320229|5.136185|18.716313|7.685295|6.272318|4.265381|3.369260|36.858105| |3.919306|5.409105|5.426518|3.917814|11.005884|6.462548|6.490449|4.402475|3.467753|15.059441|53.358707| |7.600743|13.599764|8.663885|5.188063|11.898093|5.387000|4.398701|3.322461|2.757020|13.874375|10.833975|53.358707| |17.527930|8.912801|5.812851|4.700414|6.087025|3.417120|2.860445|2.400171|2.107462|4.694369|5.055559|9.190143|0.500000| |17.538504|8.924807|5.841739|4.738415|6.104816|3.428874|2.864123|2.405458|2.112720|4.686304|5.030435|9.233957|0.301504|0.500000| |17.618506|8.916247|6.852008|6.408270|6.297614|3.622285|2.925258|2.496872|2.205159|4.309534|4.584225|7.608680|0.302011|0.301511|0.500000| |4.729827|5.853032|8.873385|17.544473|9.013224|6.339500|4.480699|3.917135|3.389762|4.630445|5.007883|6.122864|0.107791|0.116361|0.143322|0.500000| |4.709430|5.835497|8.876903|17.546655|9.020946|6.359539|4.502835|3.932204|3.399892|4.632663|5.025536|6.085690|0.114821|0.108062|0.143108|0.301371|0.500000| |6.495648|7.000717|8.977469|17.614740|7.558849|4.707146|3.544617|3.082939|2.715000|4.322872|4.603870|6.404268|0.143819|0.145043|0.231382|0.302299|0.302279|0.500000| |3.676064|4.913995|7.309229|7.543781|12.606286|17.785756|9.193153|7.374481|5.530279|5.660678|6.498037|6.160513|0.090631|0.091176|0.101168|0.223816|0.223251|0.146886|0.500000| |3.010459|3.935984|4.573494|3.797315|9.413540|9.083143|17.815596|8.814970|5.831780|6.739189|11.311629|6.175989|0.078320|0.078248|0.077196|0.104843|0.105404|0.087727|0.174312|0.500000| |2.015879|2.367777|2.769464|2.803309|4.403991|4.227492|5.173400|8.481277|18.033402|2.839334|3.967039|3.258589|0.052733|0.052870|0.055296|0.082645|0.082840|0.067523|0.121885|0.123460|0.500000| |3.805030|4.945276|4.592518|3.410364|8.131010|4.844638|4.864704|3.605963|2.961396|10.145478|25.864839|10.298076|0.102780|0.102217|0.089348|0.088832|0.088949|0.084704|0.106708|0.166271|0.070894|0.500000| |6.886779|8.965368|6.076715|4.161754|8.317361|4.292565|3.729050|2.914616|2.466768|9.178392|9.511114|26.109912|0.190627|0.181800|0.139242|0.101965|0.102928|0.109292|0.102474|0.109718|0.060290|0.213999|0.500000| 509.874540 -2492.990295 892.117070 -70.568888 -1161.567573 651.098952 -510.468621 2.001165 4010000000000005 41AC7AD50BFFFFFF 414531BC505F417C 405F400000000001 4008000000000000 40C2320000000000