| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C(=C(C(=N1)C(=O)[C@@H](C)OC(=O)CCNC(=O)c2ccc(cc2)[N+](=O)[O-])C)C(=O)OC |
| Molar mass | 445.14851 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14297 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.464824 |
| InChI | InChI=1/C21H23N3O8/c1-11-17(21(28)31-4)12(2)23-18(11)19(26)13(3)32-16(25)9-10-22-20(27)14-5-7-15(8-6-14)24(29)30/h5-8,12-13H,9-10H2,1-4H3,(H,22,27)/t12-,13-/m1/s1/f/h22H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1570.340734 |
| Input SMILES | COC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@H](OC(=O)CCNC(=O)c1ccc(cc1)[N+](=O)[O-])C |
| Number of orbitals | 526 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C21H23N3O8/c1-11-17(21(28)31-4)12(2)23-18(11)19(26)13(3)32-16(25)9-10-22-20(27)14-5-7-15(8-6-14)24(29)30/h5-8,12-13H,9-10H2,1-4H3,(H,22,27)/t12-,13-/m1/s1 |
| Total Energy | -1570.310432 |
| Entropy | 3.342043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1570.309488 |
| Standard InChI Key | InChIKey=BEYCIIXVYHOUJA-CHWSQXEVSA-N |
| Final Isomeric SMILES | COC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@@H](C)OC(=O)CCNC(=O)[C]2[CH][CH][C]([CH][CH]2)N([O])[O] |
| SMILES | COC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)[C@H](OC(=O)CCNC(=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C |
| Gibbs energy | -1570.409131 |
| Thermal correction to Energy | 0.495125 |
| Thermal correction to Enthalpy | 0.49607 |
| Thermal correction to Gibbs energy | 0.396426 |
