| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)CCNC(=O)CSc1nnc(n1C2CC2)c3c[nH]c4c3cccc4 |
| Molar mass | 397.19363 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92692 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.492573 |
| InChI | InChI=1/C21H27N5OS/c1-21(2,3)10-11-22-18(27)13-28-20-25-24-19(26(20)14-8-9-14)16-12-23-17-7-5-4-6-15(16)17/h4-7,12,14,23H,8-11,13H2,1-3H3,(H,22,27)/f/h22H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1555.050521 |
| Input SMILES | O=C(CSc1nnc(n1C1CC1)c1c[nH]c2c1cccc2)NCCC(C)(C)C |
| Number of orbitals | 478 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C21H27N5OS/c1-21(2,3)10-11-22-18(27)13-28-20-25-24-19(26(20)14-8-9-14)16-12-23-17-7-5-4-6-15(16)17/h4-7,12,14,23H,8-11,13H2,1-3H3,(H,22,27) |
| Total Energy | -1555.024977 |
| Entropy | 2.881067D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1555.024033 |
| Standard InChI Key | InChIKey=YMPTXZQKOQCYHG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)CCNC(=O)CS[C]1[N][N][C](N1C2CC2)C3=CN[C]4[CH][CH][CH][CH][C]34 |
| SMILES | O=C(CS[C]1[N][N][C]([N@@]1C1CC1)[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)NCCC(C)(C)C |
| Gibbs energy | -1555.109932 |
| Thermal correction to Energy | 0.518116 |
| Thermal correction to Enthalpy | 0.519061 |
| Thermal correction to Gibbs energy | 0.433161 |
