| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC12c3ccccc3C(c4c1cccc4)[C@@H]5[C@H]2C(=O)N(C5=O)c6cccc(c6)[N+](=O)[O-] |
| Molar mass | 424.14231 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45643 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.440285 |
| InChI | InChI=1/C26H20N2O4/c1-2-26-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)26)22-23(26)25(30)27(24(22)29)15-8-7-9-16(14-15)28(31)32/h3-14,21-23H,2H2,1H3/t21-,22-,23+,26+/m1/s1 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1404.07508 |
| Input SMILES | CCC12[C@@H]3C(=O)N(C(=O)[C@@H]3C(c3c1cccc3)c1c2cccc1)c1cccc(c1)[N+](=O)[O-] |
| Number of orbitals | 520 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C26H20N2O4/c1-2-26-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)26)22-23(26)25(30)27(24(22)29)15-8-7-9-16(14-15)28(31)32/h3-14,21-23H,2H2,1H3/t21-,22-,23+,26+/m1/s1 |
| Total Energy | -1404.052 |
| Entropy | 2.638202D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1404.051056 |
| Standard InChI Key | InChIKey=MAXUGBKMBSLEER-ONJIFJTESA-N |
| Final Isomeric SMILES | CCC12[C]3[CH][CH][CH][CH][C]3C([C]4[CH][CH][CH][CH][C]14)[C@@H]5[C@H]2C(=O)N([C]6[CH][CH][CH][C]([CH]6)N([O])[O])C5=O |
| SMILES | CC[C@]12[C@@H]3C(=O)N(C(=O)[C@@H]3[C@H]([C]3[C]1[CH][CH][CH][CH]3)[C]1[C]2[CH][CH][CH][CH]1)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
| Gibbs energy | -1404.129714 |
| Thermal correction to Energy | 0.463364 |
| Thermal correction to Enthalpy | 0.464308 |
| Thermal correction to Gibbs energy | 0.385651 |
