| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)C(c2ccc(cc2)/N=C/c3cc(cc(c3[O-])[N+](=O)[O-])C)c4ccc(o4)C |
| Molar mass | 429.14505 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.77723 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.440067 |
| InChI | InChI=1/C25H21N2O5/c1-15-12-19(25(28)21(13-15)27(29)30)14-26-20-8-6-18(7-9-20)24(22-10-4-16(2)31-22)23-11-5-17(3)32-23/h4-14,24H,1-3H3 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1441.56222 |
| Input SMILES | Cc1cc(/C=N/c2ccc(cc2)C(c2ccc(o2)C)c2ccc(o2)C)c(c(c1)[N+](=O)[O-])[O-] |
| Number of orbitals | 522 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C25H21N2O5/c1-15-12-19(25(28)21(13-15)27(29)30)14-26-20-8-6-18(7-9-20)24(22-10-4-16(2)31-22)23-11-5-17(3)32-23/h4-14,24H,1-3H3 |
| Total Energy | -1441.53482 |
| Entropy | 3.116921D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1441.533876 |
| Standard InChI Key | InChIKey=LMRDWGZJZTYVOH-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C=N[C]2[CH][CH][C]([CH][CH]2)C(c3oc(C)cc3)c4oc(C)cc4)C(=O)[C]([CH]1)N([O])[O] |
| SMILES | CC1=[CH][CH]=C(O1)[C@H]([C]1[CH][CH][C]([CH][CH]1)/N=C/[C]1[CH][C]([CH][C](C1=O)[N]([O])[O])C)C1=[CH][CH]=C(O1)C |
| Gibbs energy | -1441.626807 |
| Thermal correction to Energy | 0.467467 |
| Thermal correction to Enthalpy | 0.468411 |
| Thermal correction to Gibbs energy | 0.37548 |
