| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccc(cc1)C(=O)C)OC(=O)C2CCN(CC2)c3ccccc3[N+](=O)[O-] |
| Molar mass | 439.17434 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73753 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.495229 |
| InChI | InChI=1/C23H25N3O6/c1-15(27)17-7-9-19(10-8-17)24-22(28)16(2)32-23(29)18-11-13-25(14-12-18)20-5-3-4-6-21(20)26(30)31/h3-10,16,18H,11-14H2,1-2H3,(H,24,28)/t16-/m0/s1/f/h24H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1497.484264 |
| Input SMILES | O=C([C@@H](OC(=O)C1CCN(CC1)c1ccccc1[N+](=O)[O-])C)Nc1ccc(cc1)C(=O)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C23H25N3O6/c1-15(27)17-7-9-19(10-8-17)24-22(28)16(2)32-23(29)18-11-13-25(14-12-18)20-5-3-4-6-21(20)26(30)31/h3-10,16,18H,11-14H2,1-2H3,(H,24,28)/t16-/m0/s1 |
| Total Energy | -1497.456444 |
| Entropy | 3.121550D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1497.4555 |
| Standard InChI Key | InChIKey=MBWDONMNQQYJKL-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C@H](OC(=O)C1CCN(CC1)[C]2[CH][CH][CH][CH][C]2N([O])[O])C(=O)N[C]3[CH][CH][C]([CH][CH]3)C(C)=O |
| SMILES | O=C([C@@H](OC(=O)[C@@H]1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])C)N[C]1[CH][CH][C]([CH][CH]1)C(=O)C |
| Gibbs energy | -1497.548569 |
| Thermal correction to Energy | 0.523049 |
| Thermal correction to Enthalpy | 0.523993 |
| Thermal correction to Gibbs energy | 0.430924 |
