Geometry
Geometry Optimization
tensormol02
Energy: -512.2530739467844 Ha
1 N -1.612041 46.726005 20.721775
2 C -0.637842 45.819937 21.443934
3 C 0.465049 45.518157 20.436685
4 O 1.269807 46.425756 20.247587
5 C -1.280718 44.542940 21.937828
6 C -0.382520 43.821717 22.904059
7 O 0.737468 44.151584 23.183502
8 O -0.984864 42.744667 23.422598
9 O 0.392595 44.418893 19.870668
10 H -1.391031 46.720453 19.722213
11 H -0.210906 46.412334 22.237589
12 H -1.448482 43.893248 21.078471
13 H -2.249107 44.747195 22.406915
14 H -0.372581 42.356000 24.057671
15 H -1.642973 47.628472 21.207602
16 H -2.487852 46.229641 20.571904
of 2
C4H7NO4
Atomic Coordinates
indices
1 N -1.622000 46.645000 20.749000
2 C -0.600000 45.804000 21.365000
3 C 0.443000 45.526000 20.291000
4 O 1.321000 46.562000 20.145000
5 C -1.251000 44.520000 21.901000
6 C -0.396000 43.839000 22.955000
7 O 0.751000 44.139000 23.266000
8 O -1.094000 42.820000 23.526000
9 O 0.500000 44.512000 19.606000
10 H -1.318000 46.870000 19.821000
11 H -0.091000 46.377000 22.140000
12 H -1.397000 43.813000 21.069000
13 H -2.233000 44.729000 22.348000
14 H -0.569000 42.361000 24.212000
15 H -1.760000 47.485000 21.313000
16 H -2.520000 46.155000 20.744000