| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCC(=O)Nc1nc2c(s1)C[C@H]3[C@]([C@@H]2CC(=O)NC4CC4)(CC[C@H]([C@@]3(C)CO)O)C |
| Molar mass | 477.26613 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.83441 |
| Number of basis functions | 577 |
| Zero Point Vibrational Energy | 0.671799 |
| InChI | InChI=1/C25H39N3O4S/c1-4-5-6-7-20(31)27-23-28-22-16(12-21(32)26-15-8-9-15)24(2)11-10-19(30)25(3,14-29)18(24)13-17(22)33-23/h15-16,18-19,29-30H,4-14H2,1-3H3,(H,26,32)(H,27,28,31)/t16-,18+,19-,24+,25+/m1/s1/f/h26-27H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1829.048049 |
| Input SMILES | CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@@]([C@@H]2CC(=O)NC2CC2)(C)CC[C@H]([C@@]1(C)CO)O |
| Number of orbitals | 577 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C25H39N3O4S/c1-4-5-6-7-20(31)27-23-28-22-16(12-21(32)26-15-8-9-15)24(2)11-10-19(30)25(3,14-29)18(24)13-17(22)33-23/h15-16,18-19,29-30H,4-14H2,1-3H3,(H,26,32)(H,27,28,31)/t16-,18+,19-,24+,25+/m1/s1 |
| Total Energy | -1829.015127 |
| Entropy | 3.413450D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1829.014183 |
| Standard InChI Key | InChIKey=RVZBEKDIMJWBRD-LDWUQXNOSA-N |
| Final Isomeric SMILES | CCCCCC(=O)Nc1sc2C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@@]3(C)[C@H](CC(=O)NC4CC4)c2n1 |
| SMILES | CCCCCC(=O)N[C]1=NC2=C(S1)C[C@H]1[C@@]([C@@H]2CC(=O)NC2CC2)(C)CC[C@H]([C@@]1(C)CO)O |
| Gibbs energy | -1829.115955 |
| Thermal correction to Energy | 0.704721 |
| Thermal correction to Enthalpy | 0.705665 |
| Thermal correction to Gibbs energy | 0.603893 |
