| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc2c(cc1CNC(=O)c3c(c4c(s3)nc5n(c4=O)CCCCC5)C)O[C@@H](C2)C |
| Molar mass | 467.18788 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15058 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.550651 |
| InChI | InChI=1/C25H29N3O4S/c1-4-31-18-11-16-10-14(2)32-19(16)12-17(18)13-26-23(29)22-15(3)21-24(33-22)27-20-8-6-5-7-9-28(20)25(21)30/h11-12,14H,4-10,13H2,1-3H3,(H,26,29)/t14-/m1/s1/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1823.402247 |
| Input SMILES | CCOc1cc2C[C@H](Oc2cc1CNC(=O)c1sc2c(c1C)c(=O)n1c(n2)CCCCC1)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C25H29N3O4S/c1-4-31-18-11-16-10-14(2)32-19(16)12-17(18)13-26-23(29)22-15(3)21-24(33-22)27-20-8-6-5-7-9-28(20)25(21)30/h11-12,14H,4-10,13H2,1-3H3,(H,26,29)/t14-/m1/s1 |
| Total Energy | -1823.373187 |
| Entropy | 3.175382D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1823.372242 |
| Standard InChI Key | InChIKey=GYLFANJFYZZIIS-CQSZACIVSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]2C[C@@H](C)O[C]2[CH][C]1CNC(=O)C3=C(C)[C]4[C](S3)N=C5CCCCCN5C4=O |
| SMILES | CCO[C]1[CH][C]2[C]([CH][C]1CNC(=O)C1=[C]([C]3[C](S1)N=C1N(C3=O)CCCCC1)C)O[C@@H](C2)C |
| Gibbs energy | -1823.466916 |
| Thermal correction to Energy | 0.579712 |
| Thermal correction to Enthalpy | 0.580656 |
| Thermal correction to Gibbs energy | 0.485983 |
