| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CCC[C@H]2NC(=O)CSc3nc4ccccc4c(=O)n3Cc5cccnc5 |
| Molar mass | 456.162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94243 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.492732 |
| InChI | InChI=1/C26H24N4O2S/c31-24(28-22-13-5-9-19-8-1-2-10-20(19)22)17-33-26-29-23-12-4-3-11-21(23)25(32)30(26)16-18-7-6-14-27-15-18/h1-4,6-8,10-12,14-15,22H,5,9,13,16-17H2,(H,28,31)/t22-/m1/s1/f/h28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1763.160554 |
| Input SMILES | O=C(N[C@@H]1CCCc2c1cccc2)CSc1nc2ccccc2c(=O)n1Cc1cccnc1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C26H24N4O2S/c31-24(28-22-13-5-9-19-8-1-2-10-20(19)22)17-33-26-29-23-12-4-3-11-21(23)25(32)30(26)16-18-7-6-14-27-15-18/h1-4,6-8,10-12,14-15,22H,5,9,13,16-17H2,(H,28,31)/t22-/m1/s1 |
| Total Energy | -1763.134531 |
| Entropy | 2.994533D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1763.133586 |
| Standard InChI Key | InChIKey=RFDGGGYWDNMXQM-JOCHJYFZSA-N |
| Final Isomeric SMILES | O=C(CSC1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1C[C]3[CH][CH][CH][N][CH]3)N[C@@H]4CCC[C]5[CH][CH][CH][CH][C]45 |
| SMILES | O=C(N[C@@H]1CCC[C]2[C]1[CH][CH][CH][CH]2)CSC1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1C[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -1763.222868 |
| Thermal correction to Energy | 0.518755 |
| Thermal correction to Enthalpy | 0.519699 |
| Thermal correction to Gibbs energy | 0.430418 |
