| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1C(=O)NCC(=O)N3CC[NH+](CC3)[C@@H]4CCS(=O)(=O)C4)OCO2 |
| Molar mass | 410.13858 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.8714 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.463034 |
| InChI | InChI=1/C18H24N3O6S/c22-17(10-19-18(23)13-1-2-15-16(9-13)27-12-26-15)21-6-4-20(5-7-21)14-3-8-28(24,25)11-14/h1-2,9,14,20H,3-8,10-12H2,(H,19,23)/t14-/m1/s1/f/h19H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1704.894297 |
| Input SMILES | O=C(N1CC[NH+](CC1)[C@@H]1CCS(=O)(=O)C1)CNC(=O)c1ccc2c(c1)OCO2 |
| Number of orbitals | 472 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C18H24N3O6S/c22-17(10-19-18(23)13-1-2-15-16(9-13)27-12-26-15)21-6-4-20(5-7-21)14-3-8-28(24,25)11-14/h1-2,9,14,20H,3-8,10-12H2,(H,19,23)/t14-/m1/s1 |
| Total Energy | -1704.870463 |
| Entropy | 2.790173D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1704.869519 |
| Standard InChI Key | InChIKey=RBEHVYHIUQPASJ-CQSZACIVSA-N |
| Final Isomeric SMILES | [O][S]1(=O)CC[C@H](C1)[NH]2CCN(CC2)C(=O)CNC(=O)[C]3[CH][CH][C]4OCO[C]4[CH]3 |
| SMILES | O=C(N1CC[N@H](CC1)[C@@H]1CC[S@](=O)([O])C1)CNC(=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1704.952708 |
| Thermal correction to Energy | 0.486868 |
| Thermal correction to Enthalpy | 0.487812 |
| Thermal correction to Gibbs energy | 0.404623 |
