| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]12CC/C(=N\OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])/C=C1CC[C@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@]4(C#C)O)C |
| Molar mass | 498.2366 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.89615 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.628237 |
| InChI | InChI=1/C27H34N2O7/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)29-36-15-22(30)28-21(24(33)34)14-23(31)32/h1,13,18-21,35H,5-12,14-15H2,2-3H3,(H,28,30)/b29-17+/t18-,19-,20+,21-,25+,26+,27-/m0/s1/f/h28H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1674.38277 |
| 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)[O-] |
| Number of orbitals | 608 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H34N2O7/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)29-36-15-22(30)28-21(24(33)34)14-23(31)32/h1,13,18-21,35H,5-12,14-15H2,2-3H3,(H,28,30)/b29-17+/t18-,19-,20+,21-,25+,26+,27-/m0/s1 |
| Total Energy | -1674.350588 |
| Entropy | 3.389200D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1674.349644 |
| Standard InChI Key | InChIKey=FPCANPNQKCYGKW-QJRHMPRZSA-N |
| Final Isomeric SMILES | C[C@@]12CCC(/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([O])=O)[C]([O])[O] |
| SMILES | C#C[C@]1(O)CC[C@H]2[C@@]1(C)CC[C@H]1[C@@H]2CCC2=C/C(=N/OC[C]([NH][C@H]([C]([O])[O])C[C]([O])=O)=O)/CC[C@@]12C |
| Gibbs energy | -1674.450693 |
| Thermal correction to Energy | 0.660419 |
| Thermal correction to Enthalpy | 0.661363 |
| Thermal correction to Gibbs energy | 0.560313 |
