| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)c1ccc(cc1)OC)OC(=O)[C@H]2CC(=O)N(C2)NC(=O)c3ccc(cc3)[N+](=O)[O-] |
| Molar mass | 455.13286 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.11575 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.449761 |
| InChI | InChI=1/C22H21N3O8/c1-13(20(27)14-5-9-18(32-2)10-6-14)33-22(29)16-11-19(26)24(12-16)23-21(28)15-3-7-17(8-4-15)25(30)31/h3-10,13,16H,11-12H2,1-2H3,(H,23,28)/t13-,16-/m0/s1/f/h23H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1607.03206 |
| Input SMILES | COc1ccc(cc1)C(=O)[C@@H](OC(=O)[C@H]1CC(=O)N(C1)NC(=O)c1ccc(cc1)[N+](=O)[O-])C |
| Number of orbitals | 537 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C22H21N3O8/c1-13(20(27)14-5-9-18(32-2)10-6-14)33-22(29)16-11-19(26)24(12-16)23-21(28)15-3-7-17(8-4-15)25(30)31/h3-10,13,16H,11-12H2,1-2H3,(H,23,28)/t13-,16-/m0/s1 |
| Total Energy | -1607.003439 |
| Entropy | 3.232400D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1607.002495 |
| Standard InChI Key | InChIKey=IQZCCAHVEYQBIZ-BBRMVZONSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C(=O)[C@H](C)OC(=O)[C@@H]2CN(NC(=O)[C]3[CH][CH][C]([CH][CH]3)N([O])[O])C(=O)C2 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C(=O)[C@@H](OC(=O)[C@H]1CC(=O)N(C1)NC(=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C |
| Gibbs energy | -1607.098869 |
| Thermal correction to Energy | 0.478381 |
| Thermal correction to Enthalpy | 0.479325 |
| Thermal correction to Gibbs energy | 0.382952 |
