| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@@H](CC(C1)(C)C)OC[C@@H](C[NH+]2CCC(CC2)CN3C(=O)c4cccc5c4c(ccc5)C3=O)O |
| Molar mass | 493.30663 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67983 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.728154 |
| InChI | InChI=1/C30H51N2O4/c1-20-14-24(16-30(2,3)15-20)36-19-23(33)18-31-12-10-21(11-13-31)17-32-28(34)25-8-4-6-22-7-5-9-26(27(22)25)29(32)35/h20-27,31,33H,4-19H2,1-3H3/t20-,22?,23-,24+,25?,26?,27?/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1567.444488 |
| Input SMILES | O[C@H](C[NH+]1CCC(CC1)Cn1c(=O)c2cccc3c2c(c1=O)ccc3)CO[C@H]1C[C@@H](C)CC(C1)(C)C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 489 |
| Standard InChI | InChI=1S/C30H51N2O4/c1-20-14-24(16-30(2,3)15-20)36-19-23(33)18-31-12-10-21(11-13-31)17-32-28(34)25-8-4-6-22-7-5-9-26(27(22)25)29(32)35/h20-27,31,33H,4-19H2,1-3H3/t20-,22?,23-,24+,25?,26?,27?/m1/s1 |
| Total Energy | -1567.413143 |
| Entropy | 3.312058D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1567.412199 |
| Standard InChI Key | InChIKey=JIOKXKMDMUNWFC-ITGNOERDSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H](CC(C)(C)C1)OC[C@H](O)C[NH]2CC[C@H](CC2)CN3C(=O)C4CCCC5CCCC(C45)C3=O |
| SMILES | O[C@H](C[NH]1CC[C@H](CC1)Cn1c(=O)c2cccc3c2c(c1=O)ccc3)CO[C@H]1C[C@@H](C)CC(C1)(C)C |
| Gibbs energy | -1567.510948 |
| Thermal correction to Energy | 0.759499 |
| Thermal correction to Enthalpy | 0.760443 |
| Thermal correction to Gibbs energy | 0.661694 |
