| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]1CCCC[NH+]1CCCNC(=O)CN(c2cccc(c2C)C)S(=O)(=O)c3ccccc3 |
| Molar mass | 472.26339 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22216 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.664467 |
| InChI | InChI=1/C26H38N3O3S/c1-4-23-13-8-9-18-28(23)19-11-17-27-26(30)20-29(25-16-10-12-21(2)22(25)3)33(31,32)24-14-6-5-7-15-24/h5-7,10,12,14-16,23,28H,4,8-9,11,13,17-20H2,1-3H3,(H,27,30)/t23-/m1/s1/f/h27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1791.246373 |
| Input SMILES | CC[C@@H]1CCCC[NH+]1CCCNC(=O)CN(S(=O)(=O)c1ccccc1)c1cccc(c1C)C |
| Number of orbitals | 575 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C26H38N3O3S/c1-4-23-13-8-9-18-28(23)19-11-17-27-26(30)20-29(25-16-10-12-21(2)22(25)3)33(31,32)24-14-6-5-7-15-24/h5-7,10,12,14-16,23,28H,4,8-9,11,13,17-20H2,1-3H3,(H,27,30)/t23-/m1/s1 |
| Total Energy | -1791.215216 |
| Entropy | 3.276740D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1791.214272 |
| Standard InChI Key | InChIKey=SBYCOXFWEIGDNV-HSZRJFAPSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCCC[NH]1CCCNC(=O)CN([C]2[CH][CH][CH][C](C)[C]2C)[S]([O])(=O)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CC[C@@H]1CCCC[NH]1CCCNC(=O)CN([S@]([O])(=O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][C]([C]1C)C |
| Gibbs energy | -1791.311968 |
| Thermal correction to Energy | 0.695623 |
| Thermal correction to Enthalpy | 0.696567 |
| Thermal correction to Gibbs energy | 0.598872 |
