| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c2c(sc1NC(=O)CC3(CCCCC3)C(=O)[O-])C[C@@H](CC2)C |
| Molar mass | 406.16882 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05971 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.505068 |
| InChI | InChI=1/C21H28NO5S/c1-3-27-19(24)17-14-8-7-13(2)11-15(14)28-18(17)22-16(23)12-21(20(25)26)9-5-4-6-10-21/h13H,3-12H2,1-2H3,(H,22,23)/t13-/m1/s1/f/h22H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1637.428524 |
| Input SMILES | CCOC(=O)c1c(NC(=O)CC2(CCCCC2)C(=O)[O-])sc2c1CC[C@H](C2)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C21H28NO5S/c1-3-27-19(24)17-14-8-7-13(2)11-15(14)28-18(17)22-16(23)12-21(20(25)26)9-5-4-6-10-21/h13H,3-12H2,1-2H3,(H,22,23)/t13-/m1/s1 |
| Total Energy | -1637.403034 |
| Entropy | 2.788026D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1637.40209 |
| Standard InChI Key | InChIKey=UXQBQYIKMURHOV-CYBMUJFWSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)CC2(CCCCC2)[C]([O])[O])SC3=C1CC[C@@H](C)C3 |
| SMILES | CCOC(=O)[C]1[C](SC2=[C]1CC[C@H](C2)C)NC(=O)CC1(CCCCC1)[C]([O])[O] |
| Gibbs energy | -1637.485215 |
| Thermal correction to Energy | 0.530558 |
| Thermal correction to Enthalpy | 0.531503 |
| Thermal correction to Gibbs energy | 0.448378 |
