| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(n2c(n1)nc(n2)SCc3cc(oc-4c/c(=[NH+]\C(=O)C)/ccc34)O)C |
| Molar mass | 400.14434 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.96716 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.430786 |
| InChI | InChI=1/C19H22N5O3S/c1-10-6-11(2)24-18(20-10)22-19(23-24)28-9-13-7-17(26)27-16-8-14(21-12(3)25)4-5-15(13)16/h6-7,16,26H,4-5,8-9H2,1-3H3,(H,21,25)/t16-/m1/s1/f/h21H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1625.984862 |
| Input SMILES | Cc1cc(C)n2c(n1)nc(n2)SCc1cc(O)oc2-c1cc/c(=[NH+]/C(=O)C)/c2 |
| Number of orbitals | 468 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C19H22N5O3S/c1-10-6-11(2)24-18(20-10)22-19(23-24)28-9-13-7-17(26)27-16-8-14(21-12(3)25)4-5-15(13)16/h6-7,16,26H,4-5,8-9H2,1-3H3,(H,21,25)/t16-/m1/s1 |
| Total Energy | -1625.959713 |
| Entropy | 2.879155D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1625.958769 |
| Standard InChI Key | InChIKey=KOTYQCVHGIURQF-MRXNPFEDSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2[N][C]([N]N2C(=C1)C)SCC3=C4CC[C](C[C@H]4OC(=C3)O)NC(C)=O |
| SMILES | OC1=CC(=C2[C@H](O1)C[C]([NH]C(=O)C)CC2)CS[C]1[N][C]2[N][C]([CH]=C(N2[N]1)C)C |
| Gibbs energy | -1626.044611 |
| Thermal correction to Energy | 0.455935 |
| Thermal correction to Enthalpy | 0.456879 |
| Thermal correction to Gibbs energy | 0.371038 |
