| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1c2c(sc(n2)Nc3ccccc3)C[C@@]4([C@H]1[C@@H]([C@@H](CC4)[C@H](C)C(=O)N5CCCC5)O)C |
| Molar mass | 453.245 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3008 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.622157 |
| InChI | InChI=1/C26H35N3O2S/c1-16(24(31)29-13-7-8-14-29)19-11-12-26(3)15-20-22(17(2)21(26)23(19)30)28-25(32-20)27-18-9-5-4-6-10-18/h4-6,9-10,16-17,19,21,23,30H,7-8,11-15H2,1-3H3,(H,27,28)/t16-,17-,19-,21+,23+,26+/m0/s1/f/h27H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1714.940757 |
| Input SMILES | C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2([C@@H]([C@@H]1O)[C@H](C)c1c(C2)sc(n1)Nc1ccccc1)C |
| Number of orbitals | 554 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C26H35N3O2S/c1-16(24(31)29-13-7-8-14-29)19-11-12-26(3)15-20-22(17(2)21(26)23(19)30)28-25(32-20)27-18-9-5-4-6-10-18/h4-6,9-10,16-17,19,21,23,30H,7-8,11-15H2,1-3H3,(H,27,28)/t16-,17-,19-,21+,23+,26+/m0/s1 |
| Total Energy | -1714.912329 |
| Entropy | 3.041389D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1714.911385 |
| Standard InChI Key | InChIKey=CASUEGMMSOOFES-MNEADZCZSA-N |
| Final Isomeric SMILES | C[C@@H]([C@@H]1CC[C@]2(C)Cc3sc(N[C]4[CH][CH][CH][CH][CH]4)nc3[C@@H](C)[C@@H]2[C@@H]1O)C(=O)N5CCCC5 |
| SMILES | C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2([C@@H]([C@@H]1O)[C@H](C)c1c(C2)sc(n1)N[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1715.002064 |
| Thermal correction to Energy | 0.650585 |
| Thermal correction to Enthalpy | 0.651529 |
| Thermal correction to Gibbs energy | 0.560849 |
