| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)CCC(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@@H]4c5ccccc5CCO4 |
| Molar mass | 492.28623 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.86514 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.692269 |
| InChI | InChI=1/C29H38N3O4/c1-35-23-9-6-21(7-10-23)8-11-27(33)32-19-25(29(20-32)13-15-30-16-14-29)28(34)31-18-26-24-5-3-2-4-22(24)12-17-36-26/h2-7,9-10,25-26H,8,11-20,30H2,1H3,(H,31,34)/t25-,26+/m0/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1582.246173 |
| Input SMILES | COc1ccc(cc1)CCC(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NC[C@H]1OCCc2c1cccc2 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C29H38N3O4/c1-35-23-9-6-21(7-10-23)8-11-27(33)32-19-25(29(20-32)13-15-30-16-14-29)28(34)31-18-26-24-5-3-2-4-22(24)12-17-36-26/h2-7,9-10,25-26H,8,11-20,30H2,1H3,(H,31,34)/t25-,26+/m0/s1 |
| Total Energy | -1582.214819 |
| Entropy | 3.426564D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1582.213875 |
| Standard InChI Key | InChIKey=RCKOWZWDFOUHIT-IZZNHLLZSA-N |
| Final Isomeric SMILES | COc1ccc(CCC(=O)N2C[C@@H](C(=O)NC[C@H]3OCCc4ccccc34)C5(CC[NH2]CC5)C2)cc1 |
| SMILES | COc1ccc(cc1)CCC(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NC[C@H]1OCCc2c1cccc2 |
| Gibbs energy | -1582.316038 |
| Thermal correction to Energy | 0.723623 |
| Thermal correction to Enthalpy | 0.724567 |
| Thermal correction to Gibbs energy | 0.622404 |
