Molecule: molecules/M012.xyz
N A X Y Z ESP (i) (ii) (iii) (iv)
-- -- --- --- --- --- ------ ------ ------ ------
1 14 -3.3120 -0.4680 -0.7060 0.6540 0.5709 0.5296 0.6733 0.7026
2 8 -1.8450 -0.2360 -1.5560 -0.5675 -0.5614 -0.5972 -0.5467 -0.5676
3 14 -0.6460 -0.4100 -0.3520 0.8176 0.7800 0.7512 0.8726 0.9117
4 8 0.5330 -0.5380 0.8630 -0.5476 -0.5652 -0.5972 -0.5716 -0.5865
5 14 1.9420 -1.2360 0.1550 1.0790 0.9867 0.9728 1.0560 1.0740
6 8 3.4820 -0.8080 -0.5130 -0.7034 -0.5602 -0.5972 -0.5670 -0.5825
7 14 3.4950 0.8670 -0.0670 1.0070 0.7705 0.7512 0.8701 0.9091
8 8 2.5160 2.0530 0.7340 -0.6955 -0.5615 -0.5972 -0.5585 -0.5790
9 14 1.1760 1.0360 1.1500 0.9965 0.7715 0.7512 0.8703 0.9093
10 8 -3.8440 -1.5840 1.6100 -0.6943 -0.5598 -0.5972 -0.5671 -0.5826
11 1 -5.6320 -1.2710 0.0830 -0.1296 -0.1020 -0.0770 -0.1389 -0.1455
12 1 -4.7020 0.5900 1.2300 -0.1234 -0.0964 -0.0770 -0.1340 -0.1403
13 1 -1.7080 -1.2580 -2.5690 -0.1278 -0.0995 -0.0770 -0.1372 -0.1438
14 1 -1.8170 1.0900 -2.1330 -0.1265 -0.1046 -0.0770 -0.1548 -0.1636
15 1 0.0280 -1.2130 2.0220 -0.1196 -0.1050 -0.0770 -0.1556 -0.1645
16 1 3.5310 -0.9710 -1.9490 -0.1084 -0.1215 -0.0770 -0.1779 -0.1808
17 1 4.5520 -1.5410 0.1270 -0.1555 -0.1110 -0.0770 -0.1589 -0.1681
18 1 2.1430 3.1230 -0.1640 -0.1519 -0.1104 -0.0770 -0.1578 -0.1669
19 1 3.1670 2.5720 1.9170 -0.1525 -0.1105 -0.0770 -0.1585 -0.1676
20 1 0.0000 0.0000 0.0000 -0.1506 -0.1107 -0.0770 -0.1580 -0.1670
------ ------ ------ ------ ------
Sigma: 17.08 18.60 12.40 11.13