| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(csc1NC(=O)c2c3c(n(n2)[C@H]4CCS(=O)(=O)C4)CCCC3)c5ccc(cc5)C |
| Molar mass | 527.15486 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6295 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.562976 |
| InChI | InChI=1/C26H36N3O5S2/c1-3-34-26(31)22-20(17-10-8-16(2)9-11-17)14-35-25(22)27-24(30)23-19-6-4-5-7-21(19)29(28-23)18-12-13-36(32,33)15-18/h8-11,14,18-19,21-23,25,28H,3-7,12-13,15H2,1-2H3,(H,27,30)(H,32,33)/t18-,19-,21+,22-,23+,25+/m0/s1/f/h27,32H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2333.551975 |
| Input SMILES | CCOC(=O)c1c(scc1c1ccc(cc1)C)NC(=O)c1nn(c2c1CCCC2)[C@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H36N3O5S2/c1-3-34-26(31)22-20(17-10-8-16(2)9-11-17)14-35-25(22)27-24(30)23-19-6-4-5-7-21(19)29(28-23)18-12-13-36(32,33)15-18/h8-11,14,18-19,21-23,25,28H,3-7,12-13,15H2,1-2H3,(H,27,30)(H,32,33)/t18-,19-,21+,22-,23+,25+/m0/s1 |
| Total Energy | -2333.519852 |
| Entropy | 3.488613D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2333.518908 |
| Standard InChI Key | InChIKey=ZKVDOKSQKNMRBS-UYSQUTSUSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1[C@H](NC(=O)[C@@H]2NN([C@H]3CC[S](O)(=O)C3)[C@@H]4CCCC[C@H]24)SC=C1c5ccc(C)cc5 |
| SMILES | CCOC(=O)[C@@H]1[C@@H](SC=C1c1ccc(cc1)C)NC(=O)[C@@H]1NN([C@H]2[C@@H]1CCCC2)[C@H]1CC[S@@](=O)(C1)O |
| Gibbs energy | -2333.622921 |
| Thermal correction to Energy | 0.595099 |
| Thermal correction to Enthalpy | 0.596043 |
| Thermal correction to Gibbs energy | 0.49203 |
