| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)[N+](=O)[O-])N2CC[C@H](C2=O)N3CCN(CC3)CC(=O)NC4CC4 |
| Molar mass | 387.19065 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7729 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.475566 |
| InChI | InChI=1/C19H25N5O4/c25-18(20-14-4-5-14)13-21-8-10-22(11-9-21)17-6-7-23(19(17)26)15-2-1-3-16(12-15)24(27)28/h1-3,12,14,17H,4-11,13H2,(H,20,25)/t17-/m1/s1/f/h20H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1305.127339 |
| Input SMILES | O=C(NC1CC1)CN1CCN(CC1)[C@@H]1CCN(C1=O)c1cccc(c1)[N+](=O)[O-] |
| Number of orbitals | 470 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C19H25N5O4/c25-18(20-14-4-5-14)13-21-8-10-22(11-9-21)17-6-7-23(19(17)26)15-2-1-3-16(12-15)24(27)28/h1-3,12,14,17H,4-11,13H2,(H,20,25)/t17-/m1/s1 |
| Total Energy | -1305.103324 |
| Entropy | 2.824954D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1305.10238 |
| Standard InChI Key | InChIKey=IUEBTAQDNCKQPT-QGZVFWFLSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)N2CC[C@@H](N3CCN(CC3)CC(=O)NC4CC4)C2=O |
| SMILES | O=C(NC1CC1)CN1CCN(CC1)[C@@H]1CCN(C1=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
| Gibbs energy | -1305.186606 |
| Thermal correction to Energy | 0.49958 |
| Thermal correction to Enthalpy | 0.500525 |
| Thermal correction to Gibbs energy | 0.416298 |
