| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NCc2ccc(cc2)C[NH+]3CCCC3)c4ccc(c(c4)C)C |
| Molar mass | 506.24774 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30842 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.657404 |
| InChI | InChI=1/C29H36N3O3S/c1-22-6-14-28(15-7-22)36(34,35)32(27-13-8-23(2)24(3)18-27)21-29(33)30-19-25-9-11-26(12-10-25)20-31-16-4-5-17-31/h6-15,18,31H,4-5,16-17,19-21H2,1-3H3,(H,30,33)/f/h30H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1903.715744 |
| Input SMILES | O=C(CN(S(=O)(=O)c1ccc(cc1)C)c1ccc(c(c1)C)C)NCc1ccc(cc1)C[NH+]1CCCC1 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C29H36N3O3S/c1-22-6-14-28(15-7-22)36(34,35)32(27-13-8-23(2)24(3)18-27)21-29(33)30-19-25-9-11-26(12-10-25)20-31-16-4-5-17-31/h6-15,18,31H,4-5,16-17,19-21H2,1-3H3,(H,30,33) |
| Total Energy | -1903.683038 |
| Entropy | 3.444105D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1903.682094 |
| Standard InChI Key | InChIKey=DCYTVOKKUGTVIR-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S]([O])([O])N(CC(=O)NC[C]2[CH][CH][C]([CH][CH]2)C[NH]3CCCC3)[C]4[CH][CH][C](C)[C](C)[CH]4 |
| SMILES | O=C(CN([S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)C)[C]1[CH][CH][C]([C]([CH]1)C)C)NC[C]1[CH][CH][C]([CH][CH]1)C[NH]1CCCC1 |
| Gibbs energy | -1903.78478 |
| Thermal correction to Energy | 0.69011 |
| Thermal correction to Enthalpy | 0.691054 |
| Thermal correction to Gibbs energy | 0.588369 |
