| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]12CC/C(=N\OCC(=O)N[C@@H](CC(=O)N)C(=O)[O-])/C=C1CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@]4(C#C)O)C |
| Molar mass | 498.26041 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04882 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.655566 |
| InChI | InChI=1/C27H36N3O6/c1-4-27(35)12-9-20-18-6-5-16-13-17(7-10-25(16,2)19(18)8-11-26(20,27)3)30-36-15-23(32)29-21(24(33)34)14-22(28)31/h1,13,18-21,35H,5-12,14-15H2,2-3H3,(H2,28,31)(H,29,32)/b30-17+/t18-,19-,20+,21-,25-,26-,27+/m0/s1/f/h29H,28H2 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1655.21306 |
| Input SMILES | [O-]C(=O)[C@@H](NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(O)C#C)C)C)CC(=O)N |
| Number of orbitals | 612 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H36N3O6/c1-4-27(35)12-9-20-18-6-5-16-13-17(7-10-25(16,2)19(18)8-11-26(20,27)3)30-36-15-23(32)29-21(24(33)34)14-22(28)31/h1,13,18-21,35H,5-12,14-15H2,2-3H3,(H2,28,31)(H,29,32)/b30-17+/t18-,19-,20+,21-,25-,26-,27+/m0/s1 |
| Total Energy | -1655.180446 |
| Entropy | 3.406037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1655.179502 |
| Standard InChI Key | InChIKey=BDWQDIOXFCSIJR-IXCBWOQKSA-N |
| Final Isomeric SMILES | C[C@]12CC\C(C=C1CC[C@H]3[C@@H]2CC[C@@]4(C)[C@@H]3CC[C@]4(O)C#C)=N/OCC(=O)N[C@@H](CC(N)=O)C([O])=O |
| SMILES | C[C@@]12CC/C(=N\OCC(=O)N[C@H]([C]([O])=O)CC(=O)N)/C=C2CC[C@H]2[C@@H]1CC[C@]1([C@@H]2CC[C@]1(O)C#C)C |
| Gibbs energy | -1655.281053 |
| Thermal correction to Energy | 0.688179 |
| Thermal correction to Enthalpy | 0.689124 |
| Thermal correction to Gibbs energy | 0.587573 |
