| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[C@@H]1CCc2c(sc3c2c(=O)[nH]c(n3)CCC(=O)N4CCCCC4)C1 |
| Molar mass | 401.2137 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.86487 |
| Number of basis functions | 486 |
| Zero Point Vibrational Energy | 0.546995 |
| InChI | InChI=1/C22H31N3O2S/c1-22(2,3)14-7-8-15-16(13-14)28-21-19(15)20(27)23-17(24-21)9-10-18(26)25-11-5-4-6-12-25/h14H,4-13H2,1-3H3,(H,23,24,27)/t14-/m1/s1/f/h23H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1561.26412 |
| Input SMILES | O=C(N1CCCCC1)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C3)C(C)(C)C |
| Number of orbitals | 486 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C22H31N3O2S/c1-22(2,3)14-7-8-15-16(13-14)28-21-19(15)20(27)23-17(24-21)9-10-18(26)25-11-5-4-6-12-25/h14H,4-13H2,1-3H3,(H,23,24,27)/t14-/m1/s1 |
| Total Energy | -1561.238711 |
| Entropy | 2.834077D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1561.237767 |
| Standard InChI Key | InChIKey=QXEVUILNVPEYBJ-CQSZACIVSA-N |
| Final Isomeric SMILES | CC(C)(C)[C@@H]1CCC2=C(C1)S[C]3N=C(CCC(=O)N4CCCCC4)NC(=O)[C]23 |
| SMILES | O=C(N1CCCCC1)CCC1=N[C]2[C]([C]3=C(S2)C[C@@H](CC3)C(C)(C)C)C(=O)N1 |
| Gibbs energy | -1561.322265 |
| Thermal correction to Energy | 0.572404 |
| Thermal correction to Enthalpy | 0.573348 |
| Thermal correction to Gibbs energy | 0.488849 |
