| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)N1C(=O)/C(=C/c2cn(nc2c3ccc(cc3C)OCC)c4ccccc4)/SC1=S |
| Molar mass | 477.15447 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.33914 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.519159 |
| InChI | InChI=1/C26H27N3O2S2/c1-5-18(4)29-25(30)23(33-26(29)32)15-19-16-28(20-10-8-7-9-11-20)27-24(19)22-13-12-21(31-6-2)14-17(22)3/h7-16,18H,5-6H2,1-4H3/b23-15-/t18-/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2107.871877 |
| Input SMILES | CCOc1ccc(c(c1)C)c1nn(cc1/C=C/1\SC(=S)N(C1=O)[C@H](CC)C)c1ccccc1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H27N3O2S2/c1-5-18(4)29-25(30)23(33-26(29)32)15-19-16-28(20-10-8-7-9-11-20)27-24(19)22-13-12-21(31-6-2)14-17(22)3/h7-16,18H,5-6H2,1-4H3/b23-15-/t18-/m0/s1 |
| Total Energy | -2107.841867 |
| Entropy | 3.255878D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2107.840922 |
| Standard InChI Key | InChIKey=HHNKLLFWWDFFOC-JYBCESJWSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([C](C)[CH]1)[C]2[N]N([CH][C]2\C=C3/SC(=S)N([C@@H](C)CC)C3=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCO[C]1[CH][CH][C]([C]([CH]1)C)[C]1[N][N@@]([CH][C]1/C=C/1\S[C]([N](C1=O)[C@H](CC)C)=S)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2107.937996 |
| Thermal correction to Energy | 0.549169 |
| Thermal correction to Enthalpy | 0.550113 |
| Thermal correction to Gibbs energy | 0.453039 |
