| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)c1c[nH]c2c1cccc2)N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-] |
| Molar mass | 378.16919 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14922 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.439915 |
| InChI | InChI=1/C21H22N4O3/c1-15(21(26)19-14-22-20-5-3-2-4-18(19)20)23-10-12-24(13-11-23)16-6-8-17(9-7-16)25(27)28/h2-9,14-15,22H,10-13H2,1H3/t15-/m1/s1 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1249.857361 |
| Input SMILES | C[C@H](C(=O)c1c[nH]c2c1cccc2)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-] |
| Number of orbitals | 464 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C21H22N4O3/c1-15(21(26)19-14-22-20-5-3-2-4-18(19)20)23-10-12-24(13-11-23)16-6-8-17(9-7-16)25(27)28/h2-9,14-15,22H,10-13H2,1H3/t15-/m1/s1 |
| Total Energy | -1249.835177 |
| Entropy | 2.624618D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1249.834233 |
| Standard InChI Key | InChIKey=DNTNSDAAZIEUOF-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C@@H](N1CCN(CC1)[C]2[CH][CH][C]([CH][CH]2)N([O])[O])C(=O)[C]3[CH]N[C]4[CH][CH][CH][CH][C]34 |
| SMILES | C[C@H](C(=O)[C]1[CH]N[C]2[C]1[CH][CH][CH][CH]2)N1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O] |
| Gibbs energy | -1249.912486 |
| Thermal correction to Energy | 0.462099 |
| Thermal correction to Enthalpy | 0.463043 |
| Thermal correction to Gibbs energy | 0.384789 |
