Version2.5 2022-11-15T19:33:05Z 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=C2C(CC2(N)CC=C)=NN1 RHF 6-31G(d) (6D,7F) CC1=C2C(CC2(N)CC=C)=NN1 C1[X(C9H13N3)] 69 C1 206 CC1=C2C(CC2(N)CC=C)=NN1 C=CCC1(N)Cc2c1c(C)[nH]n2 Cc1[nH]nc2CC(N)(CC=C)c12 InChIKey=YNQOWKOKSLTLNI-UHFFFAOYSA-N InChI=1S/C9H13N3/c1-3-4-9(10)5-7-8(9)6(2)11-12-7/h3H,1,4-5,10H2,2H3,(H,11,12) InChI=1/C9H13N3/c1-3-4-9(10)5-7-8(9)6(2)11-12-7/h3H,1,4-5,10H2,2H3,(H,11,12)/f/h11H CC1=C2C(CC2(N)CC=C)=NN1 C01[X(C9H13N3)] 69 C1 206 CC1=C2C(CC2(N)CC=C)=NN1 CCC[C@@]1(N)C[C@@H]2[C@H]1[C@H](C)NN2 CCC[C@@]1(N)C[C@H]2NN[C@@H](C)[C@@H]12 InChIKey=PUWKNDSVFYFBIV-JQCXWYLXSA-N InChI=1S/C9H19N3/c1-3-4-9(10)5-7-8(9)6(2)11-12-7/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m0/s1 InChI=1/C9H19N3/c1-3-4-9(10)5-7-8(9)6(2)11-12-7/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m0/s1 5.111585652195D+02 -2.581759188490D+03 693.7757841936 -511.6071045 1-A 2319.0605 44 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64.1221 121.0217 0.7394 0.7437 0.7386 0.7359 0.7308 0.5912 0.6362 0.4551 0.4720 0.4924 0.7003 0.6878 0.5501 0.2969 0.7196 0.7424 0.5369 0.1662 0.6489 0.2899 0.2983 0.5890 0.3315 0.5407 0.6374 0.5147 0.5503 0.3059 0.7237 0.6368 0.2809 0.1598 0.2841 0.7065 0.3491 0.5752 0.2263 0.7322 0.5574 0.5392 0.7300 0.4365 0.4218 0.7440 0.5275 0.7490 0.4600 0.3727 0.6885 0.7487 0.7455 0.7404 0.3417 0.5034 0.7199 0.1782 0.0507 0.1665 0.0875 0.7464 0.6687 0.7488 0.7417 0.7391 0.1320 0.6241 0.1245 0.7384 0.3092 0.8502 0.8530 0.8496 0.8479 0.8444 0.7431 0.7777 0.6255 0.6413 0.6599 0.8237 0.8151 0.7098 0.4579 0.8369 0.8522 0.6987 0.2850 0.7871 0.4495 0.4595 0.7413 0.4980 0.7019 0.7785 0.6796 0.7100 0.4685 0.8397 0.7781 0.4386 0.2756 0.4425 0.8280 0.5176 0.7303 0.3691 0.8454 0.7158 0.7006 0.8439 0.6077 0.5934 0.8532 0.6907 0.8565 0.6302 0.5430 0.8155 0.8563 0.8542 0.8508 0.5094 0.6697 0.8372 0.3026 0.0965 0.2855 0.1610 0.8548 0.8015 0.8563 0.8517 0.8500 0.2333 0.7686 0.2214 0.8495 0.4724 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 6 6 6 6 6 6 7 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 951.38685 3101.20854 3537.53460 0.99973 0.02312 0.00033 -0.02311 0.99960 -0.01620 -0.00071 0.01618 0.99987 1 0.09104 0.02793 0.02448 1.89696 0.58195 0.51017 92.77 107.18 121.93 156.91 179.52 296.04 359.30 455.63 479.56 521.37 551.86 600.98 649.99 717.44 735.01 863.73 915.11 975.79 1013.43 1120.71 1141.19 1191.60 1305.56 1386.59 1427.56 1465.43 1487.05 1542.06 1554.64 1614.35 1651.79 1669.53 1679.85 1720.32 1749.92 1802.06 1833.81 1915.10 1945.55 1985.89 2035.69 2046.06 2081.46 2168.67 2246.27 2273.61 2290.97 2306.65 2326.02 2344.69 2345.70 2364.78 2457.36 2600.77 2632.30 2695.16 4613.73 4621.18 4645.97 4689.07 4691.76 4715.02 4756.75 4771.00 4794.77 4900.01 5371.08 5499.97 5634.99 0.227861 0.239188 0.240132 0.190181 -511.379244 -511.367916 -511.366972 -511.416923 1.675365D-04 MUNgauss RevisionA2.1 retrievium 15-Nov-2022 GDB_13 Smiles: CC1=C2C(CC2(N)CC=C)=NN1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 21.597023 14.556101 40.506072 23.351764 7 6 7 5 2 |36.858105| |12.725768|36.858105| |7.217799|13.966546|36.858105| |5.185678|8.718746|13.775582|36.858105| |3.994052|5.620500|8.916762|12.580532|36.858105| |4.885207|6.679794|12.469292|8.963031|11.826057|36.858105| |4.365606|5.293239|7.650818|5.942596|7.274850|13.189723|53.358707| |4.260681|5.163710|7.376208|5.877225|7.227626|12.410454|10.673529|36.858105| |3.202633|3.715628|4.872967|4.424025|5.895241|7.488605|8.669993|12.641871|36.858105| |2.839611|3.127789|3.856399|3.460080|4.289163|5.358150|7.269612|7.590027|14.436046|36.858105| |5.153756|8.318595|8.445972|14.703231|7.010797|5.645175|5.918002|4.323027|3.436531|2.818874|53.358707| |7.625036|14.011626|8.904789|9.296710|5.369345|5.265906|5.758668|4.181225|3.225044|2.716614|19.149462|53.358707| |17.548195|8.878905|5.669418|4.497444|3.512592|4.081582|5.234615|3.510944|2.772013|2.500470|6.395475|9.311905|0.500000| |17.543143|8.881970|5.795102|4.517653|3.558917|4.200457|4.998433|3.940490|3.006735|2.681670|6.308760|9.004802|0.301314|0.500000| |17.610784|8.973769|6.746824|4.655521|3.881396|5.106279|6.576814|4.585527|3.425090|3.101638|5.880438|7.692572|0.301529|0.301331|0.500000| |3.472340|4.629355|6.528578|8.607594|17.565468|8.283708|7.572757|6.964476|6.257370|4.398527|8.010736|6.209379|0.084923|0.089471|0.093745|0.500000| |3.494506|4.660647|6.595165|8.618674|17.567753|8.373943|9.473265|5.539013|5.075578|3.942140|7.989553|6.222944|0.088671|0.085962|0.095204|0.299657|0.500000| |3.570819|4.185716|5.672371|4.895694|6.462610|9.366478|25.885059|7.247560|7.223563|6.325571|5.053258|4.801389|0.088949|0.086489|0.108742|0.148767|0.183037|0.500000| |4.298350|5.264280|7.185905|6.006215|6.895043|9.379465|25.892727|5.740356|4.887596|4.228710|6.159268|5.940974|0.109691|0.098506|0.128247|0.141794|0.204065|0.325910|0.500000| |4.586161|5.095737|6.574338|4.891622|5.374666|8.919533|9.849541|17.564745|8.923754|7.220069|5.217678|5.365737|0.103188|0.118218|0.146081|0.139912|0.122799|0.180946|0.148491|0.500000| |4.247034|5.226615|7.038849|6.050984|6.845638|8.892183|7.727595|17.534136|8.948388|5.910630|6.260196|5.997192|0.096223|0.114058|0.121204|0.203045|0.140430|0.145493|0.127879|0.301984|0.500000| |2.903733|3.432702|4.466582|4.413854|6.256418|6.506767|7.372420|8.630780|17.646537|9.213296|4.696263|4.239543|0.070927|0.076194|0.083855|0.205988|0.152845|0.171045|0.123691|0.171972|0.210461|0.500000| |2.947073|3.132849|3.754135|3.242319|3.808015|4.981909|7.106990|6.873555|9.084936|17.693827|3.653933|3.625190|0.071921|0.077309|0.091876|0.104769|0.097334|0.164416|0.114768|0.215520|0.148845|0.173971|0.500000| |2.453016|2.685680|3.233707|3.010985|3.720290|4.283370|5.914491|5.457669|9.092975|17.707440|3.415589|3.259857|0.061077|0.064774|0.073436|0.108101|0.098368|0.144332|0.100789|0.142621|0.128506|0.220209|0.289011|0.500000| |6.843552|9.035380|6.126992|6.377301|4.233513|4.136819|4.763110|3.464190|2.771366|2.389286|12.811307|26.098720|0.189350|0.177982|0.139148|0.104092|0.104311|0.083182|0.100774|0.092578|0.101659|0.074727|0.065490|0.059282|0.500000| 511.158639 -2581.759775 936.511020 -71.292824 -1205.382940 693.775834 -511.607106 2.000877 403000000000000A 41A2A3E6D5FFFFFF 413B1CF2ABA2E8B9 4088580000000000 402A000000000000 4112AB4400000000