| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)c1ccc(cc1)S(=O)(=O)NCC[NH+]2C[C@H](C[C@@H](C2)C)C |
| Molar mass | 432.19908 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6159 |
| Number of basis functions | 496 |
| Zero Point Vibrational Energy | 0.577557 |
| InChI | InChI=1/C19H34N3O4S2/c1-5-22(6-2)28(25,26)19-9-7-18(8-10-19)27(23,24)20-11-12-21-14-16(3)13-17(4)15-21/h7-10,16-17,21H,5-6,11-15H2,1-4H3,(H,20,23,24)/t16-,17-/m0/s1/f/h20H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1996.194855 |
| Input SMILES | CCN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)NCC[NH+]1C[C@@H](C)C[C@@H](C1)C)CC |
| Number of orbitals | 496 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C19H34N3O4S2/c1-5-22(6-2)28(25,26)19-9-7-18(8-10-19)27(23,24)20-11-12-21-14-16(3)13-17(4)15-21/h7-10,16-17,21H,5-6,11-15H2,1-4H3,(H,20,23,24)/t16-,17-/m0/s1 |
| Total Energy | -1996.166452 |
| Entropy | 3.108033D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1996.165508 |
| Standard InChI Key | InChIKey=FBAOTIJTEFJPNI-IRXDYDNUSA-N |
| Final Isomeric SMILES | CCN(CC)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)NCC[NH]2C[C@@H](C)C[C@H](C)C2 |
| SMILES | CCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)NCC[NH]1C[C@@H](C)C[C@@H](C1)C)CC |
| Gibbs energy | -1996.258174 |
| Thermal correction to Energy | 0.60596 |
| Thermal correction to Enthalpy | 0.606905 |
| Thermal correction to Gibbs energy | 0.514238 |
