| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCSc1nc2c(cc3c(n2)CC(OC3)(C)C)c(=O)n1c4cccc(c4)C |
| Molar mass | 409.1824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.87331 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.498073 |
| InChI | InChI=1/C23H27N3O2S/c1-5-6-10-29-22-25-20-18(12-16-14-28-23(3,4)13-19(16)24-20)21(27)26(22)17-9-7-8-15(2)11-17/h7-9,11-12H,5-6,10,13-14H2,1-4H3 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1596.828311 |
| Input SMILES | CCCCSc1nc2nc3CC(C)(C)OCc3cc2c(=O)n1c1cccc(c1)C |
| Number of orbitals | 493 |
| Number of virtual orbitals | 384 |
| Standard InChI | InChI=1S/C23H27N3O2S/c1-5-6-10-29-22-25-20-18(12-16-14-28-23(3,4)13-19(16)24-20)21(27)26(22)17-9-7-8-15(2)11-17/h7-9,11-12H,5-6,10,13-14H2,1-4H3 |
| Total Energy | -1596.801928 |
| Entropy | 2.948549D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1596.800984 |
| Standard InChI Key | InChIKey=HUMGKEXSWZKBPO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCSC1=N[C]2[N][C]3CC(C)(C)OC[C]3[CH][C]2C(=O)N1[C]4[CH][CH][CH][C](C)[CH]4 |
| SMILES | CCCCSC1=[N][C]2[N][C]3[C]([CH][C]2C(=O)N1[C]1[CH][CH][CH][C]([CH]1)C)COC(C3)(C)C |
| Gibbs energy | -1596.888895 |
| Thermal correction to Energy | 0.524456 |
| Thermal correction to Enthalpy | 0.5254 |
| Thermal correction to Gibbs energy | 0.437488 |
