Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -548.227580 |
Energy at 298.15K | |
Nuclear repulsion energy | 155.578130 |
A | B | C |
---|---|---|
0.34591 | 0.16580 | 0.11255 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.320 |
S2 | 0.000 | 0.000 | 1.370 |
N3 | 0.000 | 1.159 | -1.065 |
N4 | 0.000 | -1.159 | -1.065 |
H5 | 0.168 | 2.008 | -0.536 |
H6 | 0.394 | 1.141 | -2.005 |
H7 | -0.168 | -2.008 | -0.536 |
H8 | -0.394 | -1.141 | -2.005 |
C1 | S2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.6893 | 1.3781 | 1.3781 | 2.0270 | 2.0730 | 2.0270 | 2.0730 | S2 | 1.6893 | 2.6969 | 2.6969 | 2.7737 | 3.5840 | 2.7737 | 3.5840 | N3 | 1.3781 | 2.6969 | 2.3177 | 1.0150 | 1.0188 | 3.2155 | 2.5154 | N4 | 1.3781 | 2.6969 | 2.3177 | 3.2155 | 2.5154 | 1.0150 | 1.0188 | H5 | 2.0270 | 2.7737 | 1.0150 | 3.2155 | 1.7206 | 4.0307 | 3.5203 | H6 | 2.0730 | 3.5840 | 1.0188 | 2.5154 | 1.7206 | 3.5203 | 2.4146 | H7 | 2.0270 | 2.7737 | 3.2155 | 1.0150 | 4.0307 | 3.5203 | 1.7206 | H8 | 2.0730 | 3.5840 | 2.5154 | 1.0188 | 3.5203 | 2.4146 | 1.7206 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 114.924 | C1 | N3 | H6 | 118.969 | |
C1 | N4 | H7 | 114.924 | C1 | N4 | H8 | 118.969 | |
S2 | C1 | N3 | 122.769 | S2 | C1 | N4 | 122.769 | |
N3 | C1 | N4 | 114.463 | H5 | N3 | H6 | 115.560 | |
H7 | N4 | H8 | 115.560 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.076 | |||
2 | S | -0.240 | |||
3 | N | -0.376 | |||
4 | N | -0.376 | |||
5 | H | 0.252 | |||
6 | H | 0.206 | |||
7 | H | 0.252 | |||
8 | H | 0.206 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -5.041 | 5.041 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 3.303 | 0.236 | 0.000 |
y | 0.236 | 6.921 | 0.000 |
z | 0.000 | 0.000 | 10.405 |
<r2> | 103.885 |
---|---|
(<r2>)1/2 | 10.192 |