| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(CN2C(=O)C[C@H](C2=O)N3CCC(CC3)(C(=O)N)[NH+]4CCCCC4)c5ccccc5 |
| Molar mass | 489.28657 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07848 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.681444 |
| InChI | InChI=1/C29H37N4O3/c30-28(36)29(32-16-8-3-9-17-32)14-18-31(19-15-29)25-20-26(34)33(27(25)35)21-24(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-2,4-7,10-13,24-25,32H,3,8-9,14-21H2,(H2,30,36)/t25-/m1/s1/f/h30H2 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1561.291466 |
| Input SMILES | NC(=O)C1(CCN(CC1)[C@@H]1CC(=O)N(C1=O)CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C29H37N4O3/c30-28(36)29(32-16-8-3-9-17-32)14-18-31(19-15-29)25-20-26(34)33(27(25)35)21-24(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-2,4-7,10-13,24-25,32H,3,8-9,14-21H2,(H2,30,36)/t25-/m1/s1 |
| Total Energy | -1561.26138 |
| Entropy | 3.239443D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1561.260436 |
| Standard InChI Key | InChIKey=HRJJCPAATPNGTG-RUZDIDTESA-N |
| Final Isomeric SMILES | NC(=O)[C@@]1(CCN(CC1)[C@@H]2CC(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)[NH]5CCCCC5 |
| SMILES | NC(=O)[C@@]1(CCN(CC1)[C@@H]1CC(=O)N(C1=O)CC(c1ccccc1)c1ccccc1)[NH]1CCCCC1 |
| Gibbs energy | -1561.35702 |
| Thermal correction to Energy | 0.71153 |
| Thermal correction to Enthalpy | 0.712474 |
| Thermal correction to Gibbs energy | 0.615889 |
