| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]([NH2+]C[C@@H](Nc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)OC)S(=O)(=O)[O-])S(=O)(=O)[O-] |
| Molar mass | 508.05182 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.50461 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.444519 |
| InChI | InChI=1/C17H22N3O9S3/c1-12(31(23,24)25)18-11-17(32(26,27)28)19-13-5-9-16(10-6-13)30(21,22)20-14-3-7-15(29-2)8-4-14/h3-10,12,17,19-20H,11,18H2,1-2H3/t12-,17+/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2685.631299 |
| Input SMILES | COc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N[C@@H](S(=O)(=O)[O-])C[NH2+][C@H](S(=O)(=O)[O-])C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C17H22N3O9S3/c1-12(31(23,24)25)18-11-17(32(26,27)28)19-13-5-9-16(10-6-13)30(21,22)20-14-3-7-15(29-2)8-4-14/h3-10,12,17,19-20H,11,18H2,1-2H3/t12-,17+/m1/s1 |
| Total Energy | -2685.602234 |
| Entropy | 3.238873D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2685.60129 |
| Standard InChI Key | InChIKey=MBRAFVGVLKMOMN-PXAZEXFGSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)N[C@H](C[NH2][C@@H](C)[S]([O])([O])[O])[S]([O])([O])[O] |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)N[C@@H]([S]([O])([O])[O])C[NH2][C@H]([S]([O])([O])[O])C |
| Gibbs energy | -2685.697857 |
| Thermal correction to Energy | 0.473585 |
| Thermal correction to Enthalpy | 0.474529 |
| Thermal correction to Gibbs energy | 0.377962 |
