| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]1(C(=O)N(C(=O)N1)CC(=O)NC[C@H](c2ccc(cc2)OC)[NH+]3CCCCC3)c4ccc(cc4)OC |
| Molar mass | 495.26075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2491 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.650524 |
| InChI | InChI=1/C27H35N4O5/c1-27(20-9-13-22(36-3)14-10-20)25(33)31(26(34)29-27)18-24(32)28-17-23(30-15-5-4-6-16-30)19-7-11-21(35-2)12-8-19/h7-14,23,30H,4-6,15-18H2,1-3H3,(H,28,32)(H,29,34)/t23-,27+/m1/s1/f/h28-29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1634.156806 |
| Input SMILES | COc1ccc(cc1)[C@H]([NH+]1CCCCC1)CNC(=O)CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1)OC |
| Number of orbitals | 610 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H35N4O5/c1-27(20-9-13-22(36-3)14-10-20)25(33)31(26(34)29-27)18-24(32)28-17-23(30-15-5-4-6-16-30)19-7-11-21(35-2)12-8-19/h7-14,23,30H,4-6,15-18H2,1-3H3,(H,28,32)(H,29,34)/t23-,27+/m1/s1 |
| Total Energy | -1634.124691 |
| Entropy | 3.385611D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1634.123747 |
| Standard InChI Key | InChIKey=FTERUJYOIGGBMG-KCWPFWIISA-N |
| Final Isomeric SMILES | COc1ccc(cc1)[C@@H](CNC(=O)CN2C(=O)N[C@](C)(C2=O)c3ccc(OC)cc3)[NH]4CCCCC4 |
| SMILES | COc1ccc(cc1)[C@H]([NH]1CCCCC1)CNC(=O)CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1)OC |
| Gibbs energy | -1634.224689 |
| Thermal correction to Energy | 0.68264 |
| Thermal correction to Enthalpy | 0.683584 |
| Thermal correction to Gibbs energy | 0.582642 |
