| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOCCn\1c2c(ccc(c2s/c1=N\C(=O)c3ccc(cc3)S(=O)(=O)N(C)C[C@@H]4CCCO4)C)C |
| Molar mass | 543.28007 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.1634 |
| Number of basis functions | 638 |
| Zero Point Vibrational Energy | 0.761679 |
| InChI | InChI=1/C26H49N3O5S2/c1-5-33-16-14-29-23-18(2)8-9-19(3)24(23)35-26(29)27-25(30)20-10-12-22(13-11-20)36(31,32)28(4)17-21-7-6-15-34-21/h18-24,26,31-32H,5-17H2,1-4H3,(H,27,30)/t18-,19+,20-,21+,22-,23-,24-,26-/m1/s1/f/h27H |
| Number of occupied orbitals | 147 |
| Energy at 0K | -2342.641361 |
| Input SMILES | CCOCCn1/c(=N/C(=O)c2ccc(cc2)S(=O)(=O)N(C[C@@H]2CCCO2)C)/sc2c1c(C)ccc2C |
| Number of orbitals | 638 |
| Number of virtual orbitals | 491 |
| Standard InChI | InChI=1S/C26H49N3O5S2/c1-5-33-16-14-29-23-18(2)8-9-19(3)24(23)35-26(29)27-25(30)20-10-12-22(13-11-20)36(31,32)28(4)17-21-7-6-15-34-21/h18-24,26,31-32H,5-17H2,1-4H3,(H,27,30)/t18-,19+,20-,21+,22-,23-,24-,26-/m1/s1 |
| Total Energy | -2342.605085 |
| Entropy | 3.766829D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2342.60414 |
| Standard InChI Key | InChIKey=FTIHJZMDVNUKQM-BTCDIEBDSA-N |
| Final Isomeric SMILES | CCOCCN1[C@@H](NC(=O)[C@@H]2CC[C@H](CC2)[S](O)(O)N(C)C[C@@H]3CCCO3)S[C@@H]4[C@@H](C)CC[C@@H](C)[C@@H]14 |
| SMILES | CCOCCN1[C@@H](NC(=O)[C@@H]2CC[C@H](CC2)S(N(C[C@@H]2CCCO2)C)(O)O)S[C@H]2[C@H]1[C@H](C)CC[C@@H]2C |
| Gibbs energy | -2342.716448 |
| Thermal correction to Energy | 0.797956 |
| Thermal correction to Enthalpy | 0.7989 |
| Thermal correction to Gibbs energy | 0.686592 |
