| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(CC[NH2+]C1)C(=O)Nc2cccc(c2)S(=O)(=O)N |
| Molar mass | 284.10689 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.10652 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.332528 |
| InChI | InChI=1/C12H18N3O3S/c1-12(5-6-14-8-12)11(16)15-9-3-2-4-10(7-9)19(13,17)18/h2-4,7H,5-6,8,14H2,1H3,(H,15,16)(H2,13,17,18)/t12-/m1/s1/f/h15H,13H2 |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1249.757679 |
| Input SMILES | O=C([C@@]1(C)C[NH2+]CC1)Nc1cccc(c1)S(=O)(=O)N |
| Number of orbitals | 325 |
| Number of virtual orbitals | 250 |
| Standard InChI | InChI=1S/C12H18N3O3S/c1-12(5-6-14-8-12)11(16)15-9-3-2-4-10(7-9)19(13,17)18/h2-4,7H,5-6,8,14H2,1H3,(H,15,16)(H2,13,17,18)/t12-/m1/s1 |
| Total Energy | -1249.740445 |
| Entropy | 2.220292D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1249.739501 |
| Standard InChI Key | InChIKey=PLKSUGIDKJIWRL-GFCCVEGCSA-N |
| Final Isomeric SMILES | C[C@]1(CC[NH2]C1)C(=O)N[C]2[CH][CH][CH][C]([CH]2)[S](N)(=O)=O |
| SMILES | O=[C]([NH][C]1[CH][CH][CH][C]([CH]1)S(=O)(=O)N)[C@@]1(C)C[NH2]CC1 |
| Gibbs energy | -1249.805699 |
| Thermal correction to Energy | 0.349763 |
| Thermal correction to Enthalpy | 0.350707 |
| Thermal correction to Gibbs energy | 0.284508 |
