| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSCC[C@@]1([C@H]2[C@@H]([C@@H]([NH2+]1)c3ccccc3O)C(=O)N(C2=O)c4ccccc4[N+](=O)[O-])C(=O)[O-] |
| Molar mass | 471.11002 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45671 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.449633 |
| InChI | InChI=1/C22H21N3O7S/c1-33-11-10-22(21(29)30)17-16(18(23-22)12-6-2-5-9-15(12)26)19(27)24(20(17)28)13-7-3-4-8-14(13)25(31)32/h2-9,16-18,26H,10-11,23H2,1H3/t16-,17-,18-,22+/m0/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1929.666388 |
| Input SMILES | CSCC[C@]1([NH2+][C@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1[N+](=O)[O-])c1ccccc1O)C(=O)[O-] |
| Number of orbitals | 541 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C22H21N3O7S/c1-33-11-10-22(21(29)30)17-16(18(23-22)12-6-2-5-9-15(12)26)19(27)24(20(17)28)13-7-3-4-8-14(13)25(31)32/h2-9,16-18,26H,10-11,23H2,1H3/t16-,17-,18-,22+/m0/s1 |
| Total Energy | -1929.638873 |
| Entropy | 3.031427D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1929.637929 |
| Standard InChI Key | InChIKey=JSCVCRPALLRCBL-VDNWNZSNSA-N |
| Final Isomeric SMILES | CSCC[C@]1([NH2][C@@H]([C]2[CH][CH][CH][CH][C]2O)[C@@H]3[C@H]1C(=O)N([C]4[CH][CH][CH][CH][C]4N([O])[O])C3=O)C([O])=O |
| SMILES | CSCC[C@]1([NH2][C@H]([C@@H]2[C@H]1C(=O)N(C2=O)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])[C]1[CH][CH][CH][CH][C]1O)[C]([O])=O |
| Gibbs energy | -1929.728311 |
| Thermal correction to Energy | 0.477147 |
| Thermal correction to Enthalpy | 0.478092 |
| Thermal correction to Gibbs energy | 0.38771 |
