| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)[C@@H]2CCS(=O)(=O)C2)C)CN(C)S(=O)(=O)c3ccc(cc3)N4CCCC4=O |
| Molar mass | 480.15011 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59441 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.52547 |
| InChI | InChI=1/C21H28N4O5S2/c1-15-20(16(2)25(22-15)18-10-12-31(27,28)14-18)13-23(3)32(29,30)19-8-6-17(7-9-19)24-11-4-5-21(24)26/h6-9,18H,4-5,10-14H2,1-3H3/t18-/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2198.005608 |
| Input SMILES | Cc1nn(c(c1CN(S(=O)(=O)c1ccc(cc1)N1CCCC1=O)C)C)[C@@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C21H28N4O5S2/c1-15-20(16(2)25(22-15)18-10-12-31(27,28)14-18)13-23(3)32(29,30)19-8-6-17(7-9-19)24-11-4-5-21(24)26/h6-9,18H,4-5,10-14H2,1-3H3/t18-/m1/s1 |
| Total Energy | -2197.976319 |
| Entropy | 3.209056D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2197.975375 |
| Standard InChI Key | InChIKey=NNIUTVVTMCHJMP-GOSISDBHSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C](C)[C]1CN(C)[S]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)N3CCCC3=O)[C@@H]4CC[S]([O])(=O)C4 |
| SMILES | O=C1CCCN1[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)N(C[C]1[C]([N][N@@]([C]1C)[C@@H]1CC[S@@](=O)([O])C1)C)C |
| Gibbs energy | -2198.071053 |
| Thermal correction to Energy | 0.554759 |
| Thermal correction to Enthalpy | 0.555703 |
| Thermal correction to Gibbs energy | 0.460024 |
