| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccnn1[C@@H](C)C(=O)Nn2c(nc3c(c2=O)c4c(s3)C[C@@H](CC4)C)C |
| Molar mass | 385.15725 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81562 |
| Number of basis functions | 455 |
| Zero Point Vibrational Energy | 0.439143 |
| InChI | InChI=1/C19H23N5O2S/c1-10-5-6-14-15(9-10)27-18-16(14)19(26)24(13(4)21-18)22-17(25)12(3)23-11(2)7-8-20-23/h7-8,10,12H,5-6,9H2,1-4H3,(H,22,25)/t10-,12+/m1/s1/f/h22H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1551.934374 |
| Input SMILES | C[C@@H]1CCc2c(C1)sc1c2c(=O)n(c(n1)C)NC(=O)[C@@H](n1nccc1C)C |
| Number of orbitals | 455 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C19H23N5O2S/c1-10-5-6-14-15(9-10)27-18-16(14)19(26)24(13(4)21-18)22-17(25)12(3)23-11(2)7-8-20-23/h7-8,10,12H,5-6,9H2,1-4H3,(H,22,25)/t10-,12+/m1/s1 |
| Total Energy | -1551.910525 |
| Entropy | 2.698340D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1551.909581 |
| Standard InChI Key | InChIKey=LZAKFXYFQWXNHC-PWSUYJOCSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][N]N1[C@@H](C)C(=O)NN2C(=N[C]3SC4=C(CC[C@@H](C)C4)[C]3C2=O)C |
| SMILES | C[C@@H]1CC[C]2=C(C1)S[C]1[C]2C(=O)N(C(=N1)C)NC(=O)[C@@H]([N]1[N][CH][CH][C]1C)C |
| Gibbs energy | -1551.990032 |
| Thermal correction to Energy | 0.462991 |
| Thermal correction to Enthalpy | 0.463935 |
| Thermal correction to Gibbs energy | 0.383484 |
