| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C(=O)N2CCC[C@H](C2)O)N3CCC(CC3)[NH2+]CC4(CCCCCC4)N5CCOCC5 |
| Molar mass | 499.36482 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.8257 |
| Number of basis functions | 634 |
| Zero Point Vibrational Energy | 0.80779 |
| InChI | InChI=1/C29H47N4O3/c34-27-6-5-15-32(22-27)28(35)24-7-9-26(10-8-24)31-16-11-25(12-17-31)30-23-29(13-3-1-2-4-14-29)33-18-20-36-21-19-33/h7-10,25,27,34H,1-6,11-23,30H2/t27-/m1/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1566.901753 |
| Input SMILES | O[C@@H]1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)[NH2+]CC1(CCCCCC1)N1CCOCC1 |
| Number of orbitals | 634 |
| Number of virtual orbitals | 498 |
| Standard InChI | InChI=1S/C29H47N4O3/c34-27-6-5-15-32(22-27)28(35)24-7-9-26(10-8-24)31-16-11-25(12-17-31)30-23-29(13-3-1-2-4-14-29)33-18-20-36-21-19-33/h7-10,25,27,34H,1-6,11-23,30H2/t27-/m1/s1 |
| Total Energy | -1566.869985 |
| Entropy | 3.327788D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1566.86904 |
| Standard InChI Key | InChIKey=PPIDRDMXBNPFIZ-HHHXNRCGSA-N |
| Final Isomeric SMILES | O[C@@H]1CCCN(C1)C(=O)c2ccc(cc2)N3CC[C@H](CC3)[NH2]CC4(CCCCCC4)N5CCOCC5 |
| SMILES | O[C@@H]1CCCN(C1)C(=O)c1ccc(cc1)N1CC[C@H](CC1)[NH2]CC1(CCCCCC1)N1CCOCC1 |
| Gibbs energy | -1566.968258 |
| Thermal correction to Energy | 0.839559 |
| Thermal correction to Enthalpy | 0.840503 |
| Thermal correction to Gibbs energy | 0.741285 |
