Version2.5 2022-11-15T15:52:55Z 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=C2C3CNN=CC3C2=NN1 RHF 6-31G(d) (6D,7F) CC1=C2C3CNN=CC3C2=NN1 C1[X(C8H10N4)] 60 C1 200 CC1=C2C3CNN=CC3C2=NN1 Cc1[nH]nc2c1C1CNN=CC21 Cc1[nH]nc2C3C=NNCC3c12 InChIKey=BYTKKLMOMJERTB-UHFFFAOYSA-N InChI=1S/C8H10N4/c1-4-7-5-2-9-10-3-6(5)8(7)12-11-4/h3,5-6,9H,2H2,1H3,(H,11,12) InChI=1/C8H10N4/c1-4-7-5-2-9-10-3-6(5)8(7)12-11-4/h3,5-6,9H,2H2,1H3,(H,11,12)/f/h11H CC1=C2C3CNN=CC3C2=NN1 C01[X(C8H10N4)] 60 C1 200 CC1=C2C3CNN=CC3C2=NN1 C[C@@H]1NN[C@H]2[C@H]1[C@H]1CNNC[C@@H]21 C[C@@H]1NN[C@@H]2[C@@H]3CNNC[C@@H]3[C@@H]12 InChIKey=QRJIQHNTNFZDJK-TVNFTVLESA-N InChI=1S/C8H16N4/c1-4-7-5-2-9-10-3-6(5)8(7)12-11-4/h4-12H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1 InChI=1/C8H16N4/c1-4-7-5-2-9-10-3-6(5)8(7)12-11-4/h4-12H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1 5.258813599322D+02 -2.629835341513D+03 699.9649726967 -526.4210219 1-A 1843.0656 43 157 200 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.62674 -15.58584 -15.57848 -15.57513 -11.28046 -11.25746 -11.25546 -11.25376 -11.25103 -11.24107 -11.23457 -11.19894 -1.37183 -1.31892 -1.15179 -1.11598 -1.10163 -1.01723 -0.96627 -0.93039 -0.87500 -0.77652 -0.76476 -0.72358 -0.69393 -0.69078 -0.64128 -0.62717 -0.61711 -0.60333 -0.58907 -0.57161 -0.56120 -0.54372 -0.53106 -0.51414 -0.47392 -0.46576 -0.42793 -0.39839 -0.34513 -0.33519 -0.32544 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.16435 0.18791 0.22514 0.23414 0.25412 0.26027 0.27686 0.27829 0.30481 0.30907 0.31709 0.32885 0.33321 0.35569 0.36147 0.39200 0.40218 0.40899 0.43399 0.45069 0.49359 0.52793 0.53608 0.57034 0.60852 0.63497 0.70263 0.72539 0.73039 0.74142 0.76563 0.78203 0.78953 0.81397 0.82781 0.84214 0.86321 0.86945 0.88342 0.90608 0.92057 0.93097 0.95417 0.95737 0.96334 0.97103 0.98640 1.01812 1.02574 1.03807 1.06316 1.07745 1.09239 1.10468 1.11600 1.12187 1.13262 1.14667 1.15512 1.15736 1.16656 1.18139 1.18324 1.19491 1.21157 1.22460 1.23898 1.24226 1.26584 1.28621 1.30756 1.37558 1.38160 1.42427 1.44349 1.48334 1.55991 1.59439 1.61436 1.63346 1.64501 1.66674 1.68227 1.73096 1.76151 1.78186 1.79450 1.82957 1.84158 1.88129 1.91917 1.94953 1.98326 2.05340 2.05963 2.10495 2.11685 2.14826 2.17949 2.18654 2.26543 2.27109 2.28439 2.30892 2.32713 2.33242 2.35744 2.41632 2.42293 2.46215 2.48326 2.50578 2.54059 2.55346 2.58836 2.60782 2.61502 2.63648 2.64424 2.65445 2.69789 2.71949 2.74294 2.74969 2.78657 2.82027 2.85590 2.85889 2.89528 2.91686 2.92762 2.97548 3.02611 3.03518 3.04019 3.07073 3.11509 3.16743 3.24555 3.31865 3.34103 3.42509 3.49929 3.56387 3.68385 4.22708 4.30062 4.44989 4.55171 4.60463 4.65849 4.75556 4.80772 4.86836 4.94590 5.01667 5.41234

13.32776 1.8980 3.1199 1.7706 4.0585 |XX|YY|ZZ|XY|XZ|YZ| -61.6077 -68.9396 -71.1217 0.5384 -6.7334 -1.8387

|XX|YY|ZZ|XY|XZ|YZ| 5.6153 -1.7166 -3.8987 0.5384 -6.7334 -1.8387

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 55.7621 21.3330 0.0894 -15.8395 6.0418 -6.5973 3.2498 3.0523 -1.6401 9.2384

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21.895324 11 6 7 7 4

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