Version2.4
2021-04-27T06:09:24Z
10.1021/jm300687e
Gaussian16
RevisionB.01
RPOIRIER
13-Sep-2018
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C=NC1=N[C@H]2[C@@H]([C@@H]([C@@H]([C@@H]2O1)CO)O)O C12503728
RHF
6-31G(d)
(6D,7F)
C=NC1=N[C@H]2[C@@H]([C@@H]([C@@H]([C@@H]2O1)CO)O)O
C01[X(C8H12N2O4)]
72
C1
234
OC[C@H]1[C@@H](O)[C@H]([C@H]2[C@H]1OC(=N2)N=C)O
OC[C@H]1[C@@H](O)[C@H]([C@H]2[C@H]1OC(=N2)N=C)O
OC[C@H]1[C@@H](O)[C@@H](O)[C@@H]2N=C(O[C@@H]12)N=C
InChIKey=YJMIXNAZGREWGZ-ZYNSJIGGSA-N
InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5+,6-,7-/m0/s1
InChI=1/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5+,6-,7-/m0/s1
C=NC1=N[C@H]2[C@@H]([C@@H]([C@@H]([C@@H]2O1)CO)O)O
C01[X(C8H12N2O4)]
72
C01
234
OC[C@H]1[C@@H](O)[C@H]([C@H]2[C@H]1OC(=N2)N=C)O
OC[C@H]1[C@@H](O)[C@H]([C@H]2[C@H]1OC(=N2)N=C)O
OC[C@H]1[C@@H](O)[C@@H](O)[C@@H]2N=C(O[C@@H]12)N=C
InChIKey=YJMIXNAZGREWGZ-ZYNSJIGGSA-N
InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5+,6-,7-/m0/s1
InChI=1/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5+,6-,7-/m0/s1
975.3704974530
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1-A
2917.6159
53
181
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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13.15469
-2.2690 3.6706 -0.5151
4.3459
|XX|YY|ZZ|XY|XZ|YZ|
-79.8315 -87.4289 -77.3199 4.3165 9.2623 -0.1076
|XX|YY|ZZ|XY|XZ|YZ|
1.6953 -5.9022 4.2069 4.3165 9.2623 -0.1076
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-63.4799 40.9774 -4.8835 -7.2503 31.8812 -35.7131 5.9990 4.5121 -4.5227 -7.3066
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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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
64.8368 71.2843 120.8734 149.7148 168.2800 201.0237 230.2233 269.7119 297.2684 324.0744 349.5772 364.7082 396.8816 428.1066 474.9207 535.3413 562.6918 574.3585 606.6354 654.8907 699.8333 758.2138 794.4927 843.3358 862.2016 920.4129 950.6309 1023.8802 1048.9206 1083.4371 1129.2984 1180.0718 1205.4457 1217.9870 1228.4076 1251.1522 1256.2219 1282.1096 1291.5039 1322.0101 1344.2881 1350.1892 1364.1622 1379.7364 1426.9556 1432.5695 1467.2798 1480.2233 1510.8572 1531.2791 1533.8704 1550.6015 1561.1360 1582.5022 1597.7678 1599.3514 1634.1869 1665.4416 1833.4145 1908.0982 3183.9610 3197.2735 3219.7584 3236.3749 3237.5352 3263.0091 3288.8236 3296.0836 3396.8863 4074.4345 4098.2990 4106.6154
5.2709 4.0446 4.2296 4.9932 4.2195 5.4486 3.2834 1.4294 3.1819 2.9952 4.9293 3.7674 4.4228 1.3076 3.4065 3.2410 1.2785 3.1103 3.6751 2.7575 5.6169 2.7470 3.8378 4.2270 3.4809 3.4961 2.4226 3.2070 7.4567 1.5606 4.5017 3.2596 3.9636 2.7546 3.4976 1.3552 2.7611 2.1012 1.7695 1.8196 1.5796 1.5688 1.5240 1.2823 2.6900 1.3505 1.5152 1.3203 1.2504 1.3905 1.4611 1.2769 1.6156 1.4198 1.3267 1.5295 1.2337 1.0902 9.2598 6.2246 1.0842 1.0836 1.0866 1.0679 1.0847 1.0873 1.1043 1.0590 1.1195 1.0660 1.0657 1.0671
0.0131 0.0121 0.0364 0.0659 0.0704 0.1297 0.1025 0.0613 0.1657 0.1853 0.3549 0.2952 0.4105 0.1412 0.4527 0.5473 0.2385 0.6045 0.7968 0.6968 1.6208 0.9304 1.4273 1.7712 1.5246 1.7450 1.2899 1.9808 4.8337 1.0793 3.3825 2.6744 3.3934 2.4076 3.1096 1.2499 2.5672 2.0350 1.7390 1.8737 1.6818 1.6850 1.6709 1.4383 3.2272 1.6329 1.9219 1.7044 1.6817 1.9210 2.0254 1.8089 2.3198 2.0949 1.9955 2.3051 1.9412 1.7817 18.3388 13.3526 6.4758 6.5263 6.6372 6.5905 6.6986 6.8211 7.0377 6.7787 7.6112 10.4262 10.5459 10.6031
2.4128 4.5979 12.3636 3.1309 4.1714 6.9695 32.4718 89.7928 42.8189 29.5122 4.8654 42.3195 8.5462 84.3102 2.8156 11.2153 152.3755 4.2007 29.9522 22.2392 0.6425 20.8127 4.3196 25.1586 3.5499 23.6190 12.1682 10.0294 23.8564 17.5899 10.4397 64.7695 142.0926 132.9019 33.0293 13.5951 50.0616 100.2691 30.2572 36.6277 26.3563 28.4460 1.3497 88.2535 162.4302 47.9583 75.9065 2.0006 84.9551 13.4342 40.9605 49.3734 17.8868 73.0229 8.9703 20.2680 65.4869 1.5408 310.1201 192.1531 10.6510 10.0546 44.2753 70.2604 31.4506 70.2643 59.8857 23.2675 19.8470 148.5084 72.7792 81.0407
0.6730 3.9647 1.8306 1.2835 0.6370 0.8508 0.9876 2.1666 1.6475 3.2043 0.7390 0.5215 5.2621 2.0687 2.2689 2.8615 0.8767 1.9472 4.7410 1.9173 1.4761 1.0259 3.1228 3.3051 11.3790 5.3393 4.7026 4.0233 9.4129 1.1369 1.0846 1.3746 3.9310 5.8029 4.5063 0.1272 3.0965 2.1860 2.7786 4.0388 2.7284 2.0828 3.3739 6.3723 3.5526 2.9944 1.3626 4.0536 6.6030 1.6687 3.0028 6.3462 9.4904 2.3238 5.0853 5.9540 18.4787 7.4723 36.0136 72.8510 59.1902 40.5574 38.4373 58.9540 116.9562 121.3199 62.4154 84.4621 105.6981 57.6138 26.1899 74.3974
0.7385 0.7451 0.7055 0.6962 0.6254 0.6206 0.6979 0.7345 0.2709 0.3045 0.1007 0.5171 0.3758 0.6074 0.1886 0.4563 0.7373 0.7406 0.4657 0.3945 0.6876 0.7070 0.2291 0.6467 0.0846 0.6767 0.6455 0.4907 0.0751 0.4752 0.4635 0.7500 0.4779 0.6446 0.6922 0.7460 0.5890 0.4909 0.7051 0.7488 0.6829 0.7237 0.6994 0.7479 0.7439 0.6834 0.4213 0.6808 0.7499 0.7146 0.7252 0.6435 0.6891 0.6951 0.4652 0.7500 0.4245 0.7495 0.2485 0.2494 0.2812 0.2780 0.5920 0.1547 0.2011 0.3356 0.2844 0.1154 0.5283 0.2333 0.2434 0.3143
0.8496 0.8539 0.8273 0.8209 0.7696 0.7659 0.8221 0.8469 0.4263 0.4668 0.1830 0.6817 0.5463 0.7557 0.3173 0.6266 0.8488 0.8510 0.6355 0.5658 0.8149 0.8284 0.3728 0.7854 0.1561 0.8072 0.7846 0.6584 0.1398 0.6443 0.6334 0.8571 0.6467 0.7839 0.8181 0.8545 0.7414 0.6585 0.8271 0.8564 0.8115 0.8397 0.8231 0.8557 0.8532 0.8120 0.5929 0.8101 0.8571 0.8336 0.8407 0.7831 0.8159 0.8201 0.6350 0.8571 0.5960 0.8568 0.3981 0.3992 0.4390 0.4351 0.7437 0.2679 0.3348 0.5026 0.4429 0.2069 0.6913 0.3783 0.3915 0.4783
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
6 7 6 7 6 1 6 1 6 1 6 1 6 1 8 6 8 8 8 1 1 1 1 1 1 1
12.00000 14.00307 12.00000 14.00307 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 15.99491 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1526.05065 3726.97554 4803.45327
0.99995 -0.00423 0.00937 0.00418 0.99998 0.00465 -0.00939 -0.00461 0.99995
1
0.05676 0.02324 0.01803
1.18262 0.48424 0.37572
93.29 102.56 173.91 215.41 242.12 289.23 331.24 388.06 427.70 466.27 502.96 524.73 571.02 615.95 683.30 770.24 809.59 826.37 872.81 942.24 1006.90 1090.90 1143.10 1213.37 1240.52 1324.27 1367.75 1473.14 1509.16 1558.82 1624.81 1697.86 1734.37 1752.41 1767.40 1800.13 1807.42 1844.67 1858.19 1902.08 1934.13 1942.62 1962.73 1985.13 2053.07 2061.15 2111.09 2129.71 2173.79 2203.17 2206.90 2230.97 2246.13 2276.87 2298.83 2301.11 2351.23 2396.20 2637.87 2745.33 4581.01 4600.16 4632.51 4656.42 4658.09 4694.74 4731.88 4742.33 4887.36 5862.20 5896.54 5908.50
0.229065
0.241026
0.241970
0.190742
-717.957478
-717.945517
-717.944572
-717.995801
1.718229D-04
MUNgauss
RevisionA2.1
retrievium
27-Apr-2021
DUDE C=NC1=N[C@H]2[C@@H]([C@@H]([C@@H]([C@@H]2O1)CO)O)O C12503728
RHF
6-31G(d)
(6D,10F)
C1
200.079707
|X|Y|Z|
27.782623 44.093322 14.194805
25.907480
8
|36.858105|
|15.194697|53.358707|
|8.456954|18.686057|36.858105|
|6.790038|10.913073|15.072456|53.358707|
|4.637633|7.409891|8.949851|17.798833|36.858105|
|4.397850|6.661104|7.291566|12.551580|17.504729|0.500000|
|3.473841|5.322376|5.410325|9.638405|12.603979|0.253096|36.858105|
|3.347706|5.181579|5.077820|8.744432|8.831971|0.175502|17.538109|0.500000|
|2.982264|4.618779|4.495419|6.867694|8.106017|0.207804|12.102696|0.240869|36.858105|
|2.628479|4.047998|3.767565|5.634550|5.845966|0.146859|8.668126|0.222167|17.570822|0.500000|
|3.290691|5.350327|5.312950|7.154232|7.946278|0.204338|7.474837|0.174531|12.019631|0.238990|36.858105|
|2.941890|4.788332|4.473857|5.857663|5.751720|0.144994|5.814167|0.152116|8.671674|0.227271|17.590884|0.500000|
|4.330440|7.567325|8.858027|11.302852|12.725975|0.247663|8.281021|0.203880|8.064426|0.171832|12.519304|0.244318|36.858105|
|4.054179|7.111856|7.544710|9.875887|9.013195|0.175065|7.658799|0.230421|6.991253|0.169921|8.950726|0.226523|17.509288|0.500000|
|5.663926|11.286078|14.087683|11.514256|8.451672|0.199985|5.414127|0.138951|5.129443|0.117958|7.223816|0.166480|13.396596|0.263553|73.516695|
|3.113805|4.907810|4.583482|5.945338|5.904605|0.182829|5.188305|0.120512|7.261636|0.158072|12.451685|0.250126|7.389386|0.153210|10.880634|36.858105|
|2.537234|3.883366|3.443486|4.593061|4.345995|0.132031|4.265907|0.102327|6.177059|0.150906|7.863692|0.202230|5.017593|0.116895|7.563080|13.643277|73.516695|
|2.720324|4.063408|3.797811|5.774030|6.232313|0.193736|7.819438|0.159554|13.594381|0.259863|7.818011|0.167962|5.635106|0.132534|7.471191|7.089249|12.187737|73.516695|
|3.084356|4.471145|4.228822|7.516608|7.667514|0.200761|13.624569|0.258786|7.895410|0.181659|5.142879|0.118045|5.276775|0.136621|7.196035|4.182786|6.560144|13.087828|73.516695|
|17.635924|12.611671|7.622969|9.968019|4.906141|0.133980|3.657537|0.095634|3.064657|0.074195|3.265003|0.079568|4.210479|0.107132|9.136306|3.114556|4.534296|5.074639|5.965632|0.500000|
|17.684161|12.917293|5.873929|6.725921|3.681984|0.097987|2.914382|0.079137|2.561343|0.063927|2.812627|0.071492|3.543364|0.094366|7.969426|2.696919|4.005207|4.196822|4.684756|0.286198|0.500000|
|3.190285|5.118503|4.594960|5.574357|5.057221|0.150231|4.277602|0.104542|5.389431|0.126193|8.933991|0.218741|6.718338|0.144902|11.545394|17.603432|16.944943|9.003426|6.200772|0.086316|0.077587|0.500000|
|3.334196|5.115982|4.814296|6.407026|6.366157|0.227542|5.247960|0.117035|6.601250|0.138779|8.764388|0.174464|6.768226|0.137612|10.678186|17.573225|16.506929|12.897387|7.894304|0.095188|0.079247|0.302834|0.500000|
|2.445375|3.685623|3.283895|4.543153|4.382990|0.135485|4.545002|0.106584|6.851700|0.166767|7.195219|0.177289|4.715021|0.111151|6.914799|9.972915|35.697122|15.968327|7.260011|0.069327|0.060227|0.190350|0.234785|0.500000|
|2.640597|3.862716|3.562062|5.615329|5.827173|0.180066|7.853154|0.159987|9.880467|0.217424|5.894014|0.133297|4.851052|0.118405|6.662976|5.327648|9.161397|35.638481|16.534725|0.078189|0.063826|0.113973|0.157748|0.178197|0.500000|
|3.253305|4.602592|4.276886|7.947598|7.076088|0.181982|9.832771|0.225035|5.857530|0.140443|4.341461|0.101886|4.763656|0.125957|6.881370|3.632108|5.664353|9.730689|35.728303|0.100351|0.077018|0.087024|0.108211|0.095777|0.181026|0.500000|
717.239802
-3637.716367
1319.173771
-92.254318
-1693.557113
975.370568
-718.186545
2.001320
403FFFFFFFFFFFFE
4215E8DC79F00005
41AA74F6EA304D4E
40AF380000000000
4028000000000000
413F61EE00000000