| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1[C@@H]2CCS(=O)(=O)C2)C)C(=O)CSc3nc4nc(c(c(n4n3)C)CC(=O)[O-])C |
| Molar mass | 490.12189 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05044 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.477951 |
| InChI | InChI=1/C21H24N5O5S2/c1-11-7-17(13(3)25(11)15-5-6-33(30,31)10-15)18(27)9-32-21-23-20-22-12(2)16(8-19(28)29)14(4)26(20)24-21/h7,15H,5-6,8-10H2,1-4H3/t15-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2250.284191 |
| Input SMILES | [O-]C(=O)Cc1c(C)nc2n(c1C)nc(n2)SCC(=O)c1cc(n(c1C)[C@@H]1CCS(=O)(=O)C1)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C21H24N5O5S2/c1-11-7-17(13(3)25(11)15-5-6-33(30,31)10-15)18(27)9-32-21-23-20-22-12(2)16(8-19(28)29)14(4)26(20)24-21/h7,15H,5-6,8-10H2,1-4H3/t15-/m1/s1 |
| Total Energy | -2250.254245 |
| Entropy | 3.274962D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2250.253301 |
| Standard InChI Key | InChIKey=RGKJTFSRWKVGQT-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2[N][C]([N]N2C(=C1C[C]([O])[O])C)SCC(=O)c3cc(C)n([C@@H]4CC[S]([O])(=O)C4)c3C |
| SMILES | [O][C]([O])C[C]1[C]([N][C]2[N][C]([N]N2C=1C)SCC(=O)[C]1[CH]=C(N(C=1C)[C@@H]1CC[S@](=O)([O])C1)C)C |
| Gibbs energy | -2250.350944 |
| Thermal correction to Energy | 0.507896 |
| Thermal correction to Enthalpy | 0.508841 |
| Thermal correction to Gibbs energy | 0.411198 |
