| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@H](c2ccc(cc2)OC)[NH+](C)C |
| Molar mass | 392.25493 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.9125 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.585772 |
| InChI | InChI=1/C21H34N3O4/c1-21(2,3)28-20(26)24-13-7-8-17(24)19(25)22-14-18(23(4)5)15-9-11-16(27-6)12-10-15/h9-12,17-18,23H,7-8,13-14H2,1-6H3,(H,22,25)/t17-,18+/m0/s1/f/h22H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1277.092264 |
| Input SMILES | COc1ccc(cc1)[C@H]([NH+](C)C)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C |
| Number of orbitals | 488 |
| Number of virtual orbitals | 382 |
| Standard InChI | InChI=1S/C21H34N3O4/c1-21(2,3)28-20(26)24-13-7-8-17(24)19(25)22-14-18(23(4)5)15-9-11-16(27-6)12-10-15/h9-12,17-18,23H,7-8,13-14H2,1-6H3,(H,22,25)/t17-,18+/m0/s1 |
| Total Energy | -1277.064291 |
| Entropy | 3.055710D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1277.063347 |
| Standard InChI Key | InChIKey=GNYCDVOEAALHDB-ZWKOTPCHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H](CNC(=O)[C@@H]2CCCN2[C]([O])OC(C)(C)C)[NH](C)C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]([NH](C)C)CNC(=O)[C@@H]1CCCN1[C]([O])OC(C)(C)C |
| Gibbs energy | -1277.154453 |
| Thermal correction to Energy | 0.613745 |
| Thermal correction to Enthalpy | 0.614689 |
| Thermal correction to Gibbs energy | 0.523583 |
