| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1[C@@H]3CCC[NH+]3CC(=O)NC(=O)NC4CCCC4)OCCCO2 |
| Molar mass | 388.22363 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96584 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.541803 |
| InChI | InChI=1/C21H30N3O4/c25-20(23-21(26)22-16-5-1-2-6-16)14-24-10-3-7-17(24)15-8-9-18-19(13-15)28-12-4-11-27-18/h8-9,13,16-17,24H,1-7,10-12,14H2,(H2,22,23,25,26)/t17-/m0/s1/f/h22-23H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1274.787831 |
| Input SMILES | O=C(NC(=O)C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)NC1CCCC1 |
| Number of orbitals | 480 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C21H30N3O4/c25-20(23-21(26)22-16-5-1-2-6-16)14-24-10-3-7-17(24)15-8-9-18-19(13-15)28-12-4-11-27-18/h8-9,13,16-17,24H,1-7,10-12,14H2,(H2,22,23,25,26)/t17-/m0/s1 |
| Total Energy | -1274.762798 |
| Entropy | 2.940500D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1274.761854 |
| Standard InChI Key | InChIKey=REMKOAGLFZOTAZ-KRWDZBQOSA-N |
| Final Isomeric SMILES | O=C(C[NH]1CCC[C@H]1[C]2[CH][CH][C]3OCCCO[C]3[CH]2)NC(=O)NC4CCCC4 |
| SMILES | O=C(C[NH]1CCC[C@H]1[C]1[CH][CH][C]2[C]([CH]1)OCCCO2)NC(=O)NC1CCCC1 |
| Gibbs energy | -1274.849525 |
| Thermal correction to Energy | 0.566836 |
| Thermal correction to Enthalpy | 0.56778 |
| Thermal correction to Gibbs energy | 0.480109 |
