| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]1(C(=O)N(C(=O)N1)CC(=O)N2[C@H](CC(=N2)c3ccco3)c4ccco4)c5ccc(cc5)C(C)(C)C |
| Molar mass | 488.20597 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.9193 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.556207 |
| InChI | InChI=1/C27H28N4O5/c1-26(2,3)17-9-11-18(12-10-17)27(4)24(33)30(25(34)28-27)16-23(32)31-20(22-8-6-14-36-22)15-19(29-31)21-7-5-13-35-21/h5-14,20H,15-16H2,1-4H3,(H,28,34)/t20-,27+/m1/s1/f/h28H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1630.300977 |
| Input SMILES | O=C(N1N=C(C[C@@H]1c1ccco1)c1ccco1)CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1)C(C)(C)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H28N4O5/c1-26(2,3)17-9-11-18(12-10-17)27(4)24(33)30(25(34)28-27)16-23(32)31-20(22-8-6-14-36-22)15-19(29-31)21-7-5-13-35-21/h5-14,20H,15-16H2,1-4H3,(H,28,34)/t20-,27+/m1/s1 |
| Total Energy | -1630.270141 |
| Entropy | 3.360423D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1630.269197 |
| Standard InChI Key | InChIKey=BJJZHHBNNVLWQF-HRFSGMKKSA-N |
| Final Isomeric SMILES | CC(C)(C)c1ccc(cc1)[C@]2(C)NC(=O)N(CC(=O)N3N=C(C[C@@H]3c4occc4)c5occc5)C2=O |
| SMILES | O=C(N1N=C(C[C@@H]1c1ccco1)c1ccco1)CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1)C(C)(C)C |
| Gibbs energy | -1630.369388 |
| Thermal correction to Energy | 0.587043 |
| Thermal correction to Enthalpy | 0.587987 |
| Thermal correction to Gibbs energy | 0.487797 |
