Molecule: molecules/M003.xyz
N A X Y Z ESP (i) (ii) (iii) (iv)
-- -- --- --- --- --- ------ ------ ------ ------
1 14 0.7988 0.0400 -0.1750 0.6774 0.6499 0.5296 0.6810 0.7137
2 8 -0.7750 0.3114 -0.5276 -0.5686 -0.5665 -0.5972 -0.5549 -0.5606
3 14 -1.5052 0.6757 0.8999 1.1520 1.2920 1.1940 1.2180 1.1100
4 8 -1.5609 -0.9823 -1.1719 -0.6974 -0.5520 -0.6761 -0.6660 -0.6763
5 8 -0.8381 1.5043 -1.6652 -0.7022 -0.5448 -0.6761 -0.6730 -0.6843
6 8 2.9544 -1.2180 0.3230 -0.7533 -0.5435 -0.6761 -0.6837 -0.6958
7 1 1.1567 -1.4531 1.9267 -0.1420 -0.0872 -0.0770 -0.1361 -0.1455
8 1 2.3789 0.6305 1.7675 -0.1305 -0.0892 -0.0770 -0.1329 -0.1400
9 1 -1.4813 -1.0735 -2.1280 -0.1358 -0.0877 -0.0770 -0.1360 -0.1450
10 1 -0.1451 2.1705 -1.5998 0.4312 0.1784 0.3775 0.3620 0.4090
11 1 -2.4667 0.6136 0.9016 0.4415 0.1703 0.3775 0.3605 0.4078
12 1 0.0000 0.0000 0.0000 0.4276 0.1801 0.3775 0.3605 0.4073
------ ------ ------ ------ ------
Sigma: 27.19 10.98 7.97 4.70