| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)c2[nH]c(c([nH+]2)c3ccccc3)c4ccc(cc4)c5ccc(cc5)[N+](=O)[O-] |
| Molar mass | 478.17668 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95575 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.512444 |
| InChI | InChI=1/C29H27N3O4/c1-2-36-26-18-23(14-17-25(26)33)29-30-27(21-6-4-3-5-7-21)28(31-29)22-10-8-19(9-11-22)20-12-15-24(16-13-20)32(34)35/h3-18,29-31,33-35H,2H2,1H3/t29-/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1574.168 |
| Input SMILES | CCOc1cc(ccc1O)c1[nH]c(c([nH+]1)c1ccccc1)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C29H27N3O4/c1-2-36-26-18-23(14-17-25(26)33)29-30-27(21-6-4-3-5-7-21)28(31-29)22-10-8-19(9-11-22)20-12-15-24(16-13-20)32(34)35/h3-18,29-31,33-35H,2H2,1H3/t29-/m1/s1 |
| Total Energy | -1574.139545 |
| Entropy | 3.157806D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1574.1386 |
| Standard InChI Key | InChIKey=OXKCDKVBYZDAQJ-GDLZYMKVSA-N |
| Final Isomeric SMILES | CCOc1cc(ccc1O)[C@@H]2NC(=C(N2)c3ccc(cc3)c4ccc(cc4)N(O)O)c5ccccc5 |
| SMILES | CCOc1cc(ccc1O)[C@@H]1NC(=C(N1)c1ccc(cc1)c1ccc(cc1)N(O)O)c1ccccc1 |
| Gibbs energy | -1574.23275 |
| Thermal correction to Energy | 0.540899 |
| Thermal correction to Enthalpy | 0.541844 |
| Thermal correction to Gibbs energy | 0.447694 |
