| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)N([C@H]1CCS(=O)(=O)C1)C(=O)COC(=O)CCNC(=O)c2ccc(cc2)[N+](=O)[O-] |
| Molar mass | 469.15189 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.31005 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.5131 |
| InChI | InChI=1/C20H27N3O8S/c1-3-14(2)22(17-9-11-32(29,30)13-17)18(24)12-31-19(25)8-10-21-20(26)15-4-6-16(7-5-15)23(27)28/h4-7,14,17H,3,8-13H2,1-2H3,(H,21,26)/t14-,17-/m0/s1/f/h21H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1932.191602 |
| Input SMILES | CC[C@@H](N([C@H]1CCS(=O)(=O)C1)C(=O)COC(=O)CCNC(=O)c1ccc(cc1)[N+](=O)[O-])C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C20H27N3O8S/c1-3-14(2)22(17-9-11-32(29,30)13-17)18(24)12-31-19(25)8-10-21-20(26)15-4-6-16(7-5-15)23(27)28/h4-7,14,17H,3,8-13H2,1-2H3,(H,21,26)/t14-,17-/m0/s1 |
| Total Energy | -1932.161237 |
| Entropy | 3.349992D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1932.160293 |
| Standard InChI Key | InChIKey=XOZZZEWVCWZQNC-YOEHRIQHSA-N |
| Final Isomeric SMILES | CC[C@H](C)N([C@H]1CC[S]([O])(=O)C1)C(=O)COC(=O)CCNC(=O)[C]2[CH][CH][C]([CH][CH]2)N([O])[O] |
| SMILES | CC[C@@H](N([C@H]1CC[S@](=O)([O])C1)C(=O)COC(=O)CCNC(=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C |
| Gibbs energy | -1932.260173 |
| Thermal correction to Energy | 0.543465 |
| Thermal correction to Enthalpy | 0.544409 |
| Thermal correction to Gibbs energy | 0.444528 |
