| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c3ccc(cc3)C(C)C)C(=CS2)/C=C(/N[C@@H](C)c4ccccc4)\[O-])C |
| Molar mass | 502.21644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.15573 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.598171 |
| InChI | InChI=1/C29H32N3O3S/c1-6-35-28(34)26-20(5)31-29-32(27(26)23-14-12-21(13-15-23)18(2)3)24(17-36-29)16-25(33)30-19(4)22-10-8-7-9-11-22/h7-19,27,30H,6H2,1-5H3/t19-,27+/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1901.697836 |
| Input SMILES | CCOC(=O)C1=C(C)N=C2N([C@@H]1c1ccc(cc1)C(C)C)C(=CS2)/C=C(/N[C@H](c1ccccc1)C)\[O-] |
| Number of orbitals | 608 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C29H32N3O3S/c1-6-35-28(34)26-20(5)31-29-32(27(26)23-14-12-21(13-15-23)18(2)3)24(17-36-29)16-25(33)30-19(4)22-10-8-7-9-11-22/h7-19,27,30H,6H2,1-5H3/t19-,27+/m0/s1 |
| Total Energy | -1901.664657 |
| Entropy | 3.474493D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1901.663712 |
| Standard InChI Key | InChIKey=KGYKHTVFWWXTTR-UZTOHYMASA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])N[C@@H](C)[C]3[CH][CH][CH][CH][CH]3)N2[C@@H]1[C]4[CH][CH][C]([CH][CH]4)C(C)C |
| SMILES | CCO[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][C]([CH][CH]1)C(C)C)[C](=CS2)[CH][C]([O])N[C@H]([C]1[CH][CH][CH][CH][CH]1)C)C)=O |
| Gibbs energy | -1901.767304 |
| Thermal correction to Energy | 0.631351 |
| Thermal correction to Enthalpy | 0.632295 |
| Thermal correction to Gibbs energy | 0.528703 |
