| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)[C@@H]2CCS(=O)(=O)C2)C)N3CCN(CC3)C(=O)c4csc(n4)c5ccccc5 |
| Molar mass | 485.15553 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6344 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.522598 |
| InChI | InChI=1/C23H27N5O3S2/c1-16-21(17(2)28(25-16)19-8-13-33(30,31)15-19)26-9-11-27(12-10-26)23(29)20-14-32-22(24-20)18-6-4-3-5-7-18/h3-7,14,19H,8-13,15H2,1-2H3/t19-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2177.941745 |
| Input SMILES | O=C(c1csc(n1)c1ccccc1)N1CCN(CC1)c1c(C)nn(c1C)[C@@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H27N5O3S2/c1-16-21(17(2)28(25-16)19-8-13-33(30,31)15-19)26-9-11-27(12-10-26)23(29)20-14-32-22(24-20)18-6-4-3-5-7-18/h3-7,14,19H,8-13,15H2,1-2H3/t19-/m1/s1 |
| Total Energy | -2177.913122 |
| Entropy | 3.205400D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2177.912178 |
| Standard InChI Key | InChIKey=OGVLBXUSTKWQOU-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C](C)[C]1N2CCN(CC2)C(=O)c3csc(n3)[C]4[CH][CH][CH][CH][CH]4)[C@@H]5CC[S]([O])(=O)C5 |
| SMILES | O=C([C]1=[CH]SC(=[N]1)[C]1[CH][CH][CH][CH][CH]1)N1CC[N@](CC1)[C]1[C]([N][N@@]([C]1C)[C@@H]1CC[S@@](=O)([O])C1)C |
| Gibbs energy | -2178.007747 |
| Thermal correction to Energy | 0.55122 |
| Thermal correction to Enthalpy | 0.552164 |
| Thermal correction to Gibbs energy | 0.456595 |
