Version2.5 2023-01-06T11:14:17Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 27-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: C=C1N=CNC2C3CCC2C1N3 RHF 6-31G(d) (6D,7F) C=C1N=CNC2C3CCC2C1N3 C1[X(C9H13N3)] 69 C1 206 C=C1N=CNC2C3CCC2C1N3 C=C1N=CNC2C3C1NC2CC3 C=C1N=CNC2C3CCC2C1N3 InChIKey=NIGNYDTXMGFOBZ-UHFFFAOYSA-N InChI=1S/C9H13N3/c1-5-8-6-2-3-7(12-8)9(6)11-4-10-5/h4,6-9,12H,1-3H2,(H,10,11) InChI=1/C9H13N3/c1-5-8-6-2-3-7(12-8)9(6)11-4-10-5/h4,6-9,12H,1-3H2,(H,10,11)/f/h11H C=C1N=CNC2C3CCC2C1N3 C01[X(C9H13N3)] 69 C1 206 C=C1N=CNC2C3CCC2C1N3 C[C@H]1NCN[C@@H]2[C@@H]3[C@H]1N[C@H]2CC3 C[C@H]1NCN[C@H]2[C@@H]3CC[C@H]2[C@H]1N3 InChIKey=RDTZQCQTGQQKSA-ZTKNNBQKSA-N InChI=1S/C9H17N3/c1-5-8-6-2-3-7(12-8)9(6)11-4-10-5/h5-12H,2-4H2,1H3/t5-,6+,7+,8+,9-/m1/s1 InChI=1/C9H17N3/c1-5-8-6-2-3-7(12-8)9(6)11-4-10-5/h5-12H,2-4H2,1H3/t5-,6+,7+,8+,9-/m1/s1 5.112299255796D+02 -2.696795938471D+03 751.1353762800 -511.6764785 1-A 1689.3261 44 162 206 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0.5524 2.3534 6.4422 16.0148 22.9783 9.6829 90.3048 4.8073 10.6344 14.8550 34.1457 33.2230 8.8129 23.7713 1.7739 1.0190 2.9090 7.4998 36.9233 1.8536 11.5281 5.4199 7.1948 21.0761 41.4226 3.5241 15.0127 5.2445 4.6846 5.8095 1.9403 10.9374 1.6678 19.7225 57.5261 2.1504 9.3313 24.5749 22.2279 27.1620 9.2636 41.3999 8.9083 6.9032 1.2925 2.9552 75.5119 7.9031 10.2147 6.5586 0.2676 7.7918 178.0721 75.4134 528.6996 35.5481 20.5774 63.2658 29.5068 25.5330 40.3890 107.3271 22.4507 66.1228 10.7867 15.3907 2.8856 36.3733 4.7196 2.3819 2.0808 1.8603 3.1950 3.1560 3.9974 2.1534 1.0218 5.5856 1.2556 5.9798 12.7378 4.6779 1.8217 6.1992 3.3213 1.8583 2.4880 3.4325 11.8476 1.2734 3.8677 3.3479 4.0746 6.4424 1.8235 3.2327 4.0350 4.4656 4.5710 10.4543 6.1865 7.2877 9.4105 1.3102 4.9482 5.3868 8.3820 6.4501 7.4976 4.4600 2.1846 4.2183 5.6655 14.4601 15.8365 1.8143 9.1818 13.2996 38.6006 13.9673 6.0461 6.1240 166.4681 98.2747 57.3028 15.7063 105.2711 88.1861 71.9955 120.2574 101.8436 105.8210 146.6389 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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 24 25 6 6 7 6 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1053.86653 1878.93221 2358.20054 0.99996 -0.00859 -0.00018 0.00860 0.99994 0.00650 0.00013 -0.00650 0.99998 1 0.08219 0.04610 0.03673 1.71250 0.96051 0.76530 136.13 245.74 311.19 403.85 485.68 515.00 580.47 621.54 636.22 753.94 769.62 863.91 967.85 1059.74 1141.84 1200.85 1235.66 1270.64 1281.36 1348.30 1367.85 1391.80 1440.48 1457.82 1473.44 1483.04 1518.08 1535.18 1575.58 1590.21 1595.01 1612.98 1684.80 1731.88 1826.83 1904.70 1927.18 1967.30 1978.17 2000.41 2002.35 2062.57 2099.58 2102.87 2118.55 2140.16 2175.29 2220.43 2265.09 2295.60 2333.49 2356.22 2392.77 2451.69 2679.97 2733.63 4622.62 4640.30 4647.85 4670.06 4674.23 4708.69 4711.33 4740.46 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