| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c\1cc2c(nc3ccccn3c2=O)n(/c1=N/C(=O)c4ccc(cc4)C)C[C@H]5CCCO5 |
| Molar mass | 502.31552 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.25102 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.738257 |
| InChI | InChI=1/C27H42N4O5/c1-3-35-27(34)21-15-20-23(28-22-8-4-5-13-30(22)26(20)33)31(16-19-7-6-14-36-19)24(21)29-25(32)18-11-9-17(2)10-12-18/h17-23,28H,3-16H2,1-2H3/t17-,18-,19-,20+,21+,22+,23+/m1/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1638.332048 |
| Input SMILES | CCOC(=O)c1cc2c(n(/c/1=N/C(=O)c1ccc(cc1)C)C[C@H]1CCCO1)nc1n(c2=O)cccc1 |
| Number of orbitals | 624 |
| Number of virtual orbitals | 488 |
| Standard InChI | InChI=1S/C27H42N4O5/c1-3-35-27(34)21-15-20-23(28-22-8-4-5-13-30(22)26(20)33)31(16-19-7-6-14-36-19)24(21)29-25(32)18-11-9-17(2)10-12-18/h17-23,28H,3-16H2,1-2H3/t17-,18-,19-,20+,21+,22+,23+/m1/s1 |
| Total Energy | -1638.299534 |
| Entropy | 3.391347D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1638.29859 |
| Standard InChI Key | InChIKey=IMWRHFRNVZVDST-IYDISJPVSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]1C[C@H]2[C@@H](N[C@@H]3CCCCN3C2=O)N(C[C@H]4CCCO4)C1=NC(=O)[C@@H]5CC[C@@H](C)CC5 |
| SMILES | CCOC(=O)[C@H]1C[C@H]2[C@H](N(/C/1=N/C(=O)[C@@H]1CC[C@H](CC1)C)C[C@H]1CCCO1)N[C@H]1N(C2=O)CCCC1 |
| Gibbs energy | -1638.399703 |
| Thermal correction to Energy | 0.77077 |
| Thermal correction to Enthalpy | 0.771714 |
| Thermal correction to Gibbs energy | 0.670602 |
