| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2n1c(=O)cc(n2)CN(c3ccc(cc3)C(C)C)C4=N[C@@H]5CS(=O)(=O)C[C@H]5S4 |
| Molar mass | 482.14463 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20419 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.509026 |
| InChI | InChI=1/C24H26N4O3S2/c1-15(2)17-7-9-19(10-8-17)27(24-26-20-13-33(30,31)14-21(20)32-24)12-18-11-23(29)28-16(3)5-4-6-22(28)25-18/h4-11,15,20-21H,12-14H2,1-3H3/t20-,21-/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2160.7949 |
| Input SMILES | CC(c1ccc(cc1)N(C1=N[C@H]2[C@H](S1)CS(=O)(=O)C2)Cc1cc(=O)n2c(n1)cccc2C)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H26N4O3S2/c1-15(2)17-7-9-19(10-8-17)27(24-26-20-13-33(30,31)14-21(20)32-24)12-18-11-23(29)28-16(3)5-4-6-22(28)25-18/h4-11,15,20-21H,12-14H2,1-3H3/t20-,21-/m1/s1 |
| Total Energy | -2160.767099 |
| Entropy | 3.109509D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2160.766154 |
| Standard InChI Key | InChIKey=HUQJRPMQVNEBEH-NHCUHLMSSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)N(C[C]2[CH]C(=O)N3[C]([N]2)C=CC=C3C)C4=N[C@@H]5C[S](=O)(=O)C[C@H]5S4 |
| SMILES | CC([C]1[CH][CH][C]([CH][CH]1)N(C1=N[C@H]2[C@H](S1)CS(=O)(=O)C2)C[C]1[CH][C](=O)N2[C]([N]1)[CH]=[CH][CH]=C2C)C |
| Gibbs energy | -2160.858864 |
| Thermal correction to Energy | 0.536827 |
| Thermal correction to Enthalpy | 0.537771 |
| Thermal correction to Gibbs energy | 0.445062 |
