| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)N2CCN[C@@H](C2)S(=O)(=O)C(C)C)[N-]S(=O)(=O)S(=O)(=O)c3ccccc3 |
| Molar mass | 500.09838 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.74704 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.491535 |
| InChI | InChI=1/C20H26N3O6S3/c1-15(2)30(24,25)20-14-23(12-11-21-20)19-13-16(3)9-10-18(19)22-32(28,29)31(26,27)17-7-5-4-6-8-17/h4-10,13,15,20-21H,11-12,14H2,1-3H3/t20-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2576.865923 |
| Input SMILES | Cc1ccc(c(c1)N1CCN[C@@H](C1)S(=O)(=O)C(C)C)[N-]S(=O)(=O)S(=O)(=O)c1ccccc1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C20H26N3O6S3/c1-15(2)30(24,25)20-14-23(12-11-21-20)19-13-16(3)9-10-18(19)22-32(28,29)31(26,27)17-7-5-4-6-8-17/h4-10,13,15,20-21H,11-12,14H2,1-3H3/t20-/m1/s1 |
| Total Energy | -2576.83605 |
| Entropy | 3.234647D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2576.835106 |
| Standard InChI Key | InChIKey=RGKATRQAGNHLDH-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([N][S]([O])([O])[S]([O])([O])[C]2[CH][CH][CH][CH][CH]2)[C]([CH]1)N3CCN[C@@H](C3)[S]([O])([O])C(C)C |
| SMILES | C[C]1[CH][CH][C]([C]([CH]1)[N@@]1CCN[C@@H](C1)[S]([O])([O])C(C)C)[N][S]([O])([O])[S]([O])([O])[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2576.931547 |
| Thermal correction to Energy | 0.521407 |
| Thermal correction to Enthalpy | 0.522351 |
| Thermal correction to Gibbs energy | 0.42591 |
