| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1cccc(c1)[C@@H]2c3c(n[nH]c3C(=O)N2[C@@H]4CCS(=O)(=O)C4)c5cc(c(cc5O)C)C |
| Molar mass | 509.19844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52854 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.590851 |
| InChI | InChI=1/C27H36N3O5S/c1-4-5-10-35-20-8-6-7-18(14-20)26-23-24(21-12-16(2)17(3)13-22(21)31)28-29-25(23)27(32)30(26)19-9-11-36(33,34)15-19/h6-8,12-14,19,23-26,28-29,31H,4-5,9-11,15H2,1-3H3,(H,33,34)/t19-,23+,24-,25-,26-/m1/s1/f/h33H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1975.000674 |
| Input SMILES | CCCCOc1cccc(c1)[C@H]1N([C@@H]2CCS(=O)(=O)C2)C(=O)c2c1c(n[nH]2)c1cc(C)c(cc1O)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H36N3O5S/c1-4-5-10-35-20-8-6-7-18(14-20)26-23-24(21-12-16(2)17(3)13-22(21)31)28-29-25(23)27(32)30(26)19-9-11-36(33,34)15-19/h6-8,12-14,19,23-26,28-29,31H,4-5,9-11,15H2,1-3H3,(H,33,34)/t19-,23+,24-,25-,26-/m1/s1 |
| Total Energy | -1974.968598 |
| Entropy | 3.406742D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1974.967654 |
| Standard InChI Key | InChIKey=PQJJKFILHIMPBK-CVFUMVCUSA-N |
| Final Isomeric SMILES | CCCCOc1cccc(c1)[C@@H]2[C@@H]3[C@@H](NN[C@@H]3c4cc(C)c(C)cc4O)C(=O)N2[C@@H]5CC[S](O)(=O)C5 |
| SMILES | CCCCOc1cccc(c1)[C@H]1N([C@@H]2CC[S@](=O)(C2)O)C(=O)[C@H]2[C@@H]1[C@H](NN2)c1cc(C)c(cc1O)C |
| Gibbs energy | -1975.069226 |
| Thermal correction to Energy | 0.622927 |
| Thermal correction to Enthalpy | 0.623871 |
| Thermal correction to Gibbs energy | 0.522298 |
