| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)Cn2c3ccccc3nc2SCC(=O)N/N=C/c4ccc(cc4O)O |
| Molar mass | 446.14126 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65997 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.454914 |
| InChI | InChI=1/C24H22N4O3S/c1-16-6-8-17(9-7-16)14-28-21-5-3-2-4-20(21)26-24(28)32-15-23(31)27-25-13-18-10-11-19(29)12-22(18)30/h2-13,29-30H,14-15H2,1H3,(H,27,31)/b25-13+/f/h27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1761.080322 |
| Input SMILES | O=C(CSc1nc2c(n1Cc1ccc(cc1)C)cccc2)N/N=C/c1ccc(cc1O)O |
| Number of orbitals | 528 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C24H22N4O3S/c1-16-6-8-17(9-7-16)14-28-21-5-3-2-4-20(21)26-24(28)32-15-23(31)27-25-13-18-10-11-19(29)12-22(18)30/h2-13,29-30H,14-15H2,1H3,(H,27,31)/b25-13+ |
| Total Energy | -1761.052862 |
| Entropy | 3.155794D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1761.051917 |
| Standard InChI Key | InChIKey=SXNDIFMHHVABIO-DHRITJCHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CN2[C]3[CH][CH][CH][CH][C]3[N][C]2SCC(=O)N\N=C\[C]4[CH][CH][C](O)[CH][C]4O |
| SMILES | O=C(CS[C]1[N][C]2[C]([CH][CH][CH][CH]2)N1C[C]1[CH][CH][C]([CH][CH]1)C)N/N=C/[C]1[CH][CH][C]([CH][C]1O)O |
| Gibbs energy | -1761.146007 |
| Thermal correction to Energy | 0.482374 |
| Thermal correction to Enthalpy | 0.483319 |
| Thermal correction to Gibbs energy | 0.389229 |
