| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c2c3c(c([nH+]c2s1)N4CCOCC4)CO[C@H](C3)C(C)C)N |
| Molar mass | 406.18005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.63112 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.51019 |
| InChI | InChI=1/C20H28N3O4S/c1-4-26-20(24)17-16(21)15-12-9-14(11(2)3)27-10-13(12)18(22-19(15)28-17)23-5-7-25-8-6-23/h11,14,22H,4-10,21H2,1-3H3/t14-/m1/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1633.276971 |
| Input SMILES | CCOC(=O)c1sc2c(c1N)c1C[C@@H](OCc1c([nH+]2)N1CCOCC1)C(C)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C20H28N3O4S/c1-4-26-20(24)17-16(21)15-12-9-14(11(2)3)27-10-13(12)18(22-19(15)28-17)23-5-7-25-8-6-23/h11,14,22H,4-10,21H2,1-3H3/t14-/m1/s1 |
| Total Energy | -1633.251317 |
| Entropy | 2.796478D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1633.250373 |
| Standard InChI Key | InChIKey=FBEPZPKRQRNDTE-CQSZACIVSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1S[C]2N[C]([C]3CO[C@H](C[C]3[C]2[C]1N)C(C)C)N4CCOCC4 |
| SMILES | CCOC(=O)[C]1[C]([C]2[C](S1)N[C]([C]1[C]2C[C@@H](OC1)C(C)C)N1CCOCC1)N |
| Gibbs energy | -1633.33375 |
| Thermal correction to Energy | 0.535844 |
| Thermal correction to Enthalpy | 0.536789 |
| Thermal correction to Gibbs energy | 0.453411 |
