| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1nc(c2c3c(sc2n1)CCCCC3)N4CCC[C@H](C4)C(=O)N |
| Molar mass | 330.15143 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.15358 |
| Number of basis functions | 393 |
| Zero Point Vibrational Energy | 0.408761 |
| InChI | InChI=1/C17H22N4OS/c18-15(22)11-5-4-8-21(9-11)16-14-12-6-2-1-3-7-13(12)23-17(14)20-10-19-16/h10-11H,1-9H2,(H2,18,22)/t11-/m1/s1/f/h18H2 |
| Number of occupied orbitals | 88 |
| Energy at 0K | -1346.364596 |
| Input SMILES | NC(=O)[C@@H]1CCCN(C1)c1ncnc2c1c1CCCCCc1s2 |
| Number of orbitals | 393 |
| Number of virtual orbitals | 305 |
| Standard InChI | InChI=1S/C17H22N4OS/c18-15(22)11-5-4-8-21(9-11)16-14-12-6-2-1-3-7-13(12)23-17(14)20-10-19-16/h10-11H,1-9H2,(H2,18,22)/t11-/m1/s1 |
| Total Energy | -1346.345448 |
| Entropy | 2.322187D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1346.344504 |
| Standard InChI Key | InChIKey=PNDDYNOUMRBIDD-LLVKDONJSA-N |
| Final Isomeric SMILES | NC(=O)[C@@H]1CCCN(C1)[C]2[N][CH][N][C]3SC4=C(CCCCC4)[C]23 |
| SMILES | NC(=O)[C@@H]1CCC[N@@](C1)[C]1[N][CH][N][C]2[C]1[C]1=C(S2)CCCCC1 |
| Gibbs energy | -1346.41374 |
| Thermal correction to Energy | 0.427909 |
| Thermal correction to Enthalpy | 0.428853 |
| Thermal correction to Gibbs energy | 0.359617 |
