| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2[C@H](Sc3nnc(n3N2)C)C(=O)Nc4cc(ccc4C)C |
| Molar mass | 393.16233 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64039 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.444248 |
| InChI | InChI=1/C21H23N5OS/c1-12-6-9-16(10-7-12)18-19(28-21-24-23-15(4)26(21)25-18)20(27)22-17-11-13(2)5-8-14(17)3/h5-11,18-19,25H,1-4H3,(H,22,27)/t18-,19+/m1/s1/f/h22H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1552.763649 |
| Input SMILES | Cc1ccc(cc1)[C@H]1Nn2c(S[C@@H]1C(=O)Nc1cc(C)ccc1C)nnc2C |
| Number of orbitals | 470 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C21H23N5OS/c1-12-6-9-16(10-7-12)18-19(28-21-24-23-15(4)26(21)25-18)20(27)22-17-11-13(2)5-8-14(17)3/h5-11,18-19,25H,1-4H3,(H,22,27)/t18-,19+/m1/s1 |
| Total Energy | -1552.738355 |
| Entropy | 2.933054D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1552.737411 |
| Standard InChI Key | InChIKey=QHOQDPAKSSUXJK-MOPGFXCFSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2NN3[C]([N]N=C3C)S[C@@H]2C(=O)N[C]4[CH][C](C)[CH][CH][C]4C |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]1NN2C(=[N][N][C]2S[C@@H]1C(=O)N[C]1[CH][C]([CH][CH][C]1C)C)C |
| Gibbs energy | -1552.82486 |
| Thermal correction to Energy | 0.469542 |
| Thermal correction to Enthalpy | 0.470487 |
| Thermal correction to Gibbs energy | 0.383037 |