| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)OCCCCSc2[nH]c(=O)c3c4c(sc3n2)C[C@@H](CC4)C |
| Molar mass | 414.14357 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73617 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.478689 |
| InChI | InChI=1/C22H26N2O2S2/c1-14-5-8-16(9-6-14)26-11-3-4-12-27-22-23-20(25)19-17-10-7-15(2)13-18(17)28-21(19)24-22/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,23,24,25)/t15-/m1/s1/f/h23H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1901.452459 |
| Input SMILES | C[C@@H]1CCc2c(C1)sc1c2c(=O)[nH]c(n1)SCCCCOc1ccc(cc1)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C22H26N2O2S2/c1-14-5-8-16(9-6-14)26-11-3-4-12-27-22-23-20(25)19-17-10-7-15(2)13-18(17)28-21(19)24-22/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,23,24,25)/t15-/m1/s1 |
| Total Energy | -1901.426619 |
| Entropy | 2.950562D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1901.425675 |
| Standard InChI Key | InChIKey=WKMRDJYVZNFOBR-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)OCCCCS[C]2[N][C]3SC4=C(CC[C@@H](C)C4)[C]3C(=O)N2 |
| SMILES | C[C@@H]1CC[C]2=C(C1)S[C]1[C]2C(=O)N[C]([N]1)SCCCCO[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1901.513646 |
| Thermal correction to Energy | 0.504529 |
| Thermal correction to Enthalpy | 0.505473 |
| Thermal correction to Gibbs energy | 0.417502 |
