| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@@H](C(=O)Nc1nc(cs1)c2cc([nH]c2)C(=O)N)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O |
| Molar mass | 455.16273 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98188 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.49375 |
| InChI | InChI=1/C22H25N5O4S/c1-11(2)7-17(27-20(30)13-5-3-4-6-14(13)21(27)31)19(29)26-22-25-16(10-32-22)12-8-15(18(23)28)24-9-12/h3-4,8-11,13-14,17,24H,5-7H2,1-2H3,(H2,23,28)(H,25,26,29)/t13-,14+,17-/m0/s1/f/h26H,23H2 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1816.43307 |
| Input SMILES | CC(C[C@H](N1C(=O)[C@@H]2[C@H](C1=O)CC=CC2)C(=O)Nc1scc(n1)c1c[nH]c(c1)C(=O)N)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H25N5O4S/c1-11(2)7-17(27-20(30)13-5-3-4-6-14(13)21(27)31)19(29)26-22-25-16(10-32-22)12-8-15(18(23)28)24-9-12/h3-4,8-11,13-14,17,24H,5-7H2,1-2H3,(H2,23,28)(H,25,26,29)/t13-,14+,17-/m0/s1 |
| Total Energy | -1816.404612 |
| Entropy | 3.159215D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1816.403668 |
| Standard InChI Key | InChIKey=SFOQRBIETOXIGZ-VBQJREDUSA-N |
| Final Isomeric SMILES | CC(C)C[C@H](N1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc3scc(n3)[C]4[CH]N[C]([CH]4)C(N)=O |
| SMILES | CC(C[C@H](N1C(=O)[C@@H]2[C@H](C1=O)CC=CC2)C(=O)N[C]1SC=[C]([N]=1)[C]1[CH]N[C]([CH]1)C(=O)N)C |
| Gibbs energy | -1816.49786 |
| Thermal correction to Energy | 0.522207 |
| Thermal correction to Enthalpy | 0.523152 |
| Thermal correction to Gibbs energy | 0.42896 |
