| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1CN3CC[NH+](CC3)CC(=O)N([C@H]4CCS(=O)(=O)C4)C5CCCC5)OCO2 |
| Molar mass | 464.22192 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30678 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.613818 |
| InChI | InChI=1/C23H34N3O5S/c27-23(26(19-3-1-2-4-19)20-7-12-32(28,29)16-20)15-25-10-8-24(9-11-25)14-18-5-6-21-22(13-18)31-17-30-21/h5-6,13,19-20,25H,1-4,7-12,14-17H2/t20-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1825.032285 |
| Input SMILES | O=C(N([C@H]1CCS(=O)(=O)C1)C1CCCC1)C[NH+]1CCN(CC1)Cc1ccc2c(c1)OCO2 |
| Number of orbitals | 552 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C23H34N3O5S/c27-23(26(19-3-1-2-4-19)20-7-12-32(28,29)16-20)15-25-10-8-24(9-11-25)14-18-5-6-21-22(13-18)31-17-30-21/h5-6,13,19-20,25H,1-4,7-12,14-17H2/t20-/m0/s1 |
| Total Energy | -1825.004505 |
| Entropy | 3.124669D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1825.003561 |
| Standard InChI Key | InChIKey=ZZCMHPRLUGYSOC-FQEVSTJZSA-N |
| Final Isomeric SMILES | [O][S]1(=O)CC[C@@H](C1)N(C2CCCC2)C(=O)C[NH]3CCN(CC3)C[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | O=[C]([N]([C@H]1CC[S@](=O)([O])C1)C1CCCC1)C[NH]1CCN(CC1)C[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1825.096723 |
| Thermal correction to Energy | 0.641598 |
| Thermal correction to Enthalpy | 0.642542 |
| Thermal correction to Gibbs energy | 0.54938 |
