| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2)n3c(nnc3SCC(=O)OCC)N |
| Molar mass | 496.15626 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09263 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.530451 |
| InChI | InChI=1/C20H28N6O5S2/c1-3-16(26-19(21)23-24-20(26)32-13-17(27)31-4-2)18(28)22-14-7-9-15(10-8-14)33(29,30)25-11-5-6-12-25/h7-10,16H,3-6,11-13H2,1-2H3,(H2,21,23)(H,22,28)/t16-/m0/s1/f/h22H,21H2 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2269.11033 |
| Input SMILES | CCOC(=O)CSc1nnc(n1[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1)CC)N |
| Number of orbitals | 559 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C20H28N6O5S2/c1-3-16(26-19(21)23-24-20(26)32-13-17(27)31-4-2)18(28)22-14-7-9-15(10-8-14)33(29,30)25-11-5-6-12-25/h7-10,16H,3-6,11-13H2,1-2H3,(H2,21,23)(H,22,28)/t16-/m0/s1 |
| Total Energy | -2269.078398 |
| Entropy | 3.499145D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2269.077454 |
| Standard InChI Key | InChIKey=JRWFVTHKVNYVSF-INIZCTEOSA-N |
| Final Isomeric SMILES | CCOC(=O)CSC1=N[N][C](N)N1[C@@H](CC)C(=O)N[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)N3CCCC3 |
| SMILES | CCOC(=O)CSC1=[N][N][C](N1[C@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCC1)CC)N |
| Gibbs energy | -2269.181781 |
| Thermal correction to Energy | 0.562383 |
| Thermal correction to Enthalpy | 0.563327 |
| Thermal correction to Gibbs energy | 0.459 |
