| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1cccc(c1)[N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](S3)C(=O)N4CCCC4 |
| Molar mass | 488.095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.35384 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.455604 |
| InChI | InChI=1/C22H22N3O6S2/c1-2-31-22(28)14-6-5-7-15(12-14)24-33(29,30)16-8-9-18-17(13-16)23-20(26)19(32-18)21(27)25-10-3-4-11-25/h5-9,12-13,19H,2-4,10-11H2,1H3,(H,23,26)/t19-/m0/s1/f/h23H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2253.025123 |
| Input SMILES | CCOC(=O)c1cccc(c1)[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](S2)C(=O)N1CCCC1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C22H22N3O6S2/c1-2-31-22(28)14-6-5-7-15(12-14)24-33(29,30)16-8-9-18-17(13-16)23-20(26)19(32-18)21(27)25-10-3-4-11-25/h5-9,12-13,19H,2-4,10-11H2,1H3,(H,23,26)/t19-/m0/s1 |
| Total Energy | -2252.996467 |
| Entropy | 3.206071D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2252.995522 |
| Standard InChI Key | InChIKey=JOHDCHMNDLRGGE-IBGZPJMESA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[CH][CH][CH][C]([CH]1)[N][S]([O])([O])[C]2[CH][CH][C]3S[C@@H](C(=O)N[C]3[CH]2)C(=O)N4CCCC4 |
| SMILES | CCOC(=O)[C]1[CH][CH][CH][C]([CH]1)[N][S]([O])([O])[C]1[CH][CH][C]2[C]([CH]1)NC(=O)[C@H](S2)C(=O)N1CCCC1 |
| Gibbs energy | -2253.091111 |
| Thermal correction to Energy | 0.48426 |
| Thermal correction to Enthalpy | 0.485205 |
| Thermal correction to Gibbs energy | 0.389616 |
