| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=C([C@@H]3c4cccc(c4)[N+](=O)[O-])C#N)N |
| Molar mass | 485.15869 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.57888 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.493295 |
| InChI | InChI=1/C27H25N3O6/c1-2-3-13-34-20-9-7-17(8-10-20)27(31)35-21-11-12-22-24(15-21)36-26(29)23(16-28)25(22)18-5-4-6-19(14-18)30(32)33/h4-12,14-15,25,32-33H,2-3,13,29H2,1H3/t25-/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1647.766744 |
| Input SMILES | CCCCOc1ccc(cc1)C(=O)Oc1ccc2c(c1)OC(=C([C@@H]2c1cccc(c1)[N+](=O)[O-])C#N)N |
| Number of orbitals | 586 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C27H25N3O6/c1-2-3-13-34-20-9-7-17(8-10-20)27(31)35-21-11-12-22-24(15-21)36-26(29)23(16-28)25(22)18-5-4-6-19(14-18)30(32)33/h4-12,14-15,25,32-33H,2-3,13,29H2,1H3/t25-/m1/s1 |
| Total Energy | -1647.736454 |
| Entropy | 3.376555D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1647.73551 |
| Standard InChI Key | InChIKey=MOKVXJOABMQFMY-RUZDIDTESA-N |
| Final Isomeric SMILES | CCCCOc1ccc(cc1)C(=O)Oc2ccc3[C@@H](c4cccc(c4)N(O)O)C(=C(N)Oc3c2)C#N |
| SMILES | CCCCOc1ccc(cc1)C(=O)Oc1ccc2c(c1)OC(=C([C@@H]2c1cccc(c1)N(O)O)C#N)N |
| Gibbs energy | -1647.836182 |
| Thermal correction to Energy | 0.523586 |
| Thermal correction to Enthalpy | 0.52453 |
| Thermal correction to Gibbs energy | 0.423858 |
