| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)c2nc([nH]n2)SCC(=O)N[C@H]3[C@H](C4=C(S3)CCCC4)C(=O)N)Br |
| Molar mass | 493.02418 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.51413 |
| Number of basis functions | 498 |
| Zero Point Vibrational Energy | 0.408617 |
| InChI | InChI=1/C19H20BrN5O2S2/c20-12-7-3-1-5-10(12)17-23-19(25-24-17)28-9-14(26)22-18-15(16(21)27)11-6-2-4-8-13(11)29-18/h1,3,5,7,15,18H,2,4,6,8-9H2,(H2,21,27)(H,22,26)(H,23,24,25)/t15-,18-/m1/s1/f/h22,25H,21H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -4517.640817 |
| Input SMILES | O=C(N[C@@H]1SC2=C([C@@H]1C(=O)N)CCCC2)CSc1[nH]nc(n1)c1ccccc1Br |
| Number of orbitals | 498 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C19H20BrN5O2S2/c20-12-7-3-1-5-10(12)17-23-19(25-24-17)28-9-14(26)22-18-15(16(21)27)11-6-2-4-8-13(11)29-18/h1,3,5,7,15,18H,2,4,6,8-9H2,(H2,21,27)(H,22,26)(H,23,24,25)/t15-,18-/m1/s1 |
| Total Energy | -4517.614875 |
| Entropy | 3.048365D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4517.613931 |
| Standard InChI Key | InChIKey=JSEOMPOVVDRYFM-CRAIPNDOSA-N |
| Final Isomeric SMILES | NC(=O)[C@@H]1[C@H](NC(=O)CS[C]2[N][C]([N]N2)[C]3[CH][CH][CH][CH][C]3Br)SC4=C1CCCC4 |
| SMILES | O=C(N[C@@H]1SC2=C([C@@H]1C(=O)N)CCCC2)CS[C]1[NH][N][C]([N]1)[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -4517.704818 |
| Thermal correction to Energy | 0.434559 |
| Thermal correction to Enthalpy | 0.435503 |
| Thermal correction to Gibbs energy | 0.344616 |
