| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cccc(c1)OC[C@H](CSc2nnc(n2C3CC3)c4ccncc4)O |
| Molar mass | 396.162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91685 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.456308 |
| InChI | InChI=1/C21H24N4O2S/c1-2-15-4-3-5-19(12-15)27-13-18(26)14-28-21-24-23-20(25(21)17-6-7-17)16-8-10-22-11-9-16/h3-5,8-12,17-18,26H,2,6-7,13-14H2,1H3/t18-/m1/s1 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1573.710919 |
| Input SMILES | CCc1cccc(c1)OC[C@H](CSc1nnc(n1C1CC1)c1ccncc1)O |
| Number of orbitals | 472 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C21H24N4O2S/c1-2-15-4-3-5-19(12-15)27-13-18(26)14-28-21-24-23-20(25(21)17-6-7-17)16-8-10-22-11-9-16/h3-5,8-12,17-18,26H,2,6-7,13-14H2,1H3/t18-/m1/s1 |
| Total Energy | -1573.685772 |
| Entropy | 2.918833D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1573.684827 |
| Standard InChI Key | InChIKey=YRYYUWKNYNLBCZ-GOSISDBHSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][C]([CH]1)OC[C@@H](O)CS[C]2[N]N=C([C]3[CH][CH][N][CH][CH]3)N2C4CC4 |
| SMILES | CC[C]1[CH][CH][CH][C]([CH]1)OC[C@H](CS[C]1[N][N]=C(N1C1CC1)[C]1[CH][CH][N][CH][CH]1)O |
| Gibbs energy | -1573.771852 |
| Thermal correction to Energy | 0.481456 |
| Thermal correction to Enthalpy | 0.4824 |
| Thermal correction to Gibbs energy | 0.395375 |
