| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N(C[C@@H](CN2C(=O)C(NC2=O)(C)C)O)c3ccccc3[N+](=O)[O-] |
| Molar mass | 476.13657 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.13671 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.481751 |
| InChI | InChI=1/C21H24N4O7S/c1-14-8-10-16(11-9-14)33(31,32)24(17-6-4-5-7-18(17)25(29)30)13-15(26)12-23-19(27)21(2,3)22-20(23)28/h4-11,15,26H,12-13H2,1-3H3,(H,22,28)/t15-/m1/s1/f/h22H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1947.930714 |
| Input SMILES | O[C@@H](CN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1[N+](=O)[O-])CN1C(=O)NC(C1=O)(C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C21H24N4O7S/c1-14-8-10-16(11-9-14)33(31,32)24(17-6-4-5-7-18(17)25(29)30)13-15(26)12-23-19(27)21(2,3)22-20(23)28/h4-11,15,26H,12-13H2,1-3H3,(H,22,28)/t15-/m1/s1 |
| Total Energy | -1947.900996 |
| Entropy | 3.231427D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1947.900052 |
| Standard InChI Key | InChIKey=UBZWLBGSEKAGCE-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)N(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)[C]3[CH][CH][CH][CH][C]3N([O])[O] |
| SMILES | O[C@@H](CN([S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])CN1C(=O)NC(C1=O)(C)C |
| Gibbs energy | -1947.996397 |
| Thermal correction to Energy | 0.511469 |
| Thermal correction to Enthalpy | 0.512413 |
| Thermal correction to Gibbs energy | 0.416068 |
