| 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(cc(c5O)C)C |
| Molar mass | 509.19844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52664 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.59067 |
| InChI | InChI=1/C27H36N3O5S/c1-4-5-10-35-20-8-6-7-18(14-20)25-22-23(21-13-16(2)12-17(3)26(21)31)28-29-24(22)27(32)30(25)19-9-11-36(33,34)15-19/h6-8,12-14,19,22-25,28-29,31H,4-5,9-11,15H2,1-3H3,(H,33,34)/t19-,22+,23-,24-,25-/m1/s1/f/h33H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1975.001195 |
| Input SMILES | CCCCOc1cccc(c1)[C@@H]1c2c(n[nH]c2C(=O)N1[C@@H]1CCS(=O)(=O)C1)c1cc(C)cc(c1O)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)25-22-23(21-13-16(2)12-17(3)26(21)31)28-29-24(22)27(32)30(25)19-9-11-36(33,34)15-19/h6-8,12-14,19,22-25,28-29,31H,4-5,9-11,15H2,1-3H3,(H,33,34)/t19-,22+,23-,24-,25-/m1/s1 |
| Total Energy | -1974.968925 |
| Entropy | 3.434110D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1974.96798 |
| Standard InChI Key | InChIKey=RWGZMGHAFDKSNT-BHEUDDMMSA-N |
| Final Isomeric SMILES | CCCCOc1cccc(c1)[C@@H]2[C@@H]3[C@@H](NN[C@@H]3c4cc(C)cc(C)c4O)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)cc(c1O)C |
| Gibbs energy | -1975.070368 |
| Thermal correction to Energy | 0.62294 |
| Thermal correction to Enthalpy | 0.623884 |
| Thermal correction to Gibbs energy | 0.521497 |
