| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@@H]1[C@H]([N-]C(=NC1=O)N2CCN(CC2)C(=O)OCC)c3ccc(cc3)[N+](=O)[O-] |
| Molar mass | 446.16757 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.21424 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.481426 |
| InChI | InChI=1/C20H24N5O7/c1-3-31-18(27)15-16(13-5-7-14(8-6-13)25(29)30)21-19(22-17(15)26)23-9-11-24(12-10-23)20(28)32-4-2/h5-8,15-16H,3-4,9-12H2,1-2H3/t15-,16-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1567.125765 |
| Input SMILES | CCOC(=O)[C@H]1C(=O)N=C([N-][C@@H]1c1ccc(cc1)[N+](=O)[O-])N1CCN(CC1)C(=O)OCC |
| Number of orbitals | 528 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C20H24N5O7/c1-3-31-18(27)15-16(13-5-7-14(8-6-13)25(29)30)21-19(22-17(15)26)23-9-11-24(12-10-23)20(28)32-4-2/h5-8,15-16H,3-4,9-12H2,1-2H3/t15-,16-/m1/s1 |
| Total Energy | -1567.097275 |
| Entropy | 3.190709D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1567.096331 |
| Standard InChI Key | InChIKey=JEDBNXBQSYBBJE-HZPDHXFCSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1[C@H]([N][C]([N]C1=O)N2CCN(CC2)C(=O)OCC)[C]3[CH][CH][C]([CH][CH]3)N([O])[O] |
| SMILES | CCOC(=O)[C@H]1[C](=O)[N][C]([N][C@@H]1[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])N1CC[N]([C](=O)OCC)CC1 |
| Gibbs energy | -1567.191462 |
| Thermal correction to Energy | 0.509917 |
| Thermal correction to Enthalpy | 0.510861 |
| Thermal correction to Gibbs energy | 0.415729 |
