| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(s1)S(=O)(=O)NC[C@H](c2ccc(cc2)N(C)C)[NH+]3CCc4ccccc4C3 |
| Molar mass | 470.1936 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73698 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.580483 |
| InChI | InChI=1/C25H32N3O2S2/c1-4-23-13-14-25(31-23)32(29,30)26-17-24(20-9-11-22(12-10-20)27(2)3)28-16-15-19-7-5-6-8-21(19)18-28/h5-14,24,26,28H,4,15-18H2,1-3H3/t24-/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2072.554334 |
| Input SMILES | CCc1ccc(s1)S(=O)(=O)NC[C@@H]([NH+]1CCc2c(C1)cccc2)c1ccc(cc1)N(C)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C25H32N3O2S2/c1-4-23-13-14-25(31-23)32(29,30)26-17-24(20-9-11-22(12-10-20)27(2)3)28-16-15-19-7-5-6-8-21(19)18-28/h5-14,24,26,28H,4,15-18H2,1-3H3/t24-/m1/s1 |
| Total Energy | -2072.524543 |
| Entropy | 3.282274D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2072.523598 |
| Standard InChI Key | InChIKey=MYAQAPPLZUDNEP-XMMPIXPASA-N |
| Final Isomeric SMILES | CCc1sc(cc1)[S]([O])(=O)NC[C@H]([C]2[CH][CH][C]([CH][CH]2)N(C)C)[NH]3CC[C]4[CH][CH][CH][CH][C]4C3 |
| SMILES | CC[C]1=[CH][CH]=C(S1)[S@@]([O])(=O)NC[C@@H]([NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1)[C]1[CH][CH][C]([CH][CH]1)N(C)C |
| Gibbs energy | -2072.621459 |
| Thermal correction to Energy | 0.610274 |
| Thermal correction to Enthalpy | 0.611219 |
| Thermal correction to Gibbs energy | 0.513359 |
