| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc2c(c1)OCCO2)NC(=O)CSc3c4cc(sc4ncn3)c5ccccc5 |
| Molar mass | 463.10244 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25344 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.442404 |
| InChI | InChI=1/C24H21N3O3S2/c1-15(17-7-8-19-20(11-17)30-10-9-29-19)27-22(28)13-31-23-18-12-21(16-5-3-2-4-6-16)32-24(18)26-14-25-23/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,27,28)/t15-/m1/s1/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2103.600134 |
| Input SMILES | O=C(N[C@@H](c1ccc2c(c1)OCCO2)C)CSc1ncnc2c1cc(s2)c1ccccc1 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C24H21N3O3S2/c1-15(17-7-8-19-20(11-17)30-10-9-29-19)27-22(28)13-31-23-18-12-21(16-5-3-2-4-6-16)32-24(18)26-14-25-23/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,27,28)/t15-/m1/s1 |
| Total Energy | -2103.573883 |
| Entropy | 3.025927D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2103.572939 |
| Standard InChI Key | InChIKey=IURUBTBXDDHYBA-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)CS[C]1[N][CH][N][C]2SC(=C[C]12)[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][C]5OCCO[C]5[CH]4 |
| SMILES | O=C(N[C@@H]([C]1[CH][CH][C]2[C]([CH]1)OCCO2)C)CS[C]1[N][CH][N][C]2[C]1[CH]=C(S2)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2103.663157 |
| Thermal correction to Energy | 0.468654 |
| Thermal correction to Enthalpy | 0.469598 |
| Thermal correction to Gibbs energy | 0.379381 |
