| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2cc[n+](c(c2)c3ccccc3)[C@@H](c4ccccc4)[C@H](c5cccc(c5)[N+](=O)[O-])O |
| Molar mass | 473.18652 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.87466 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.527159 |
| InChI | InChI=1/C31H32N2O3/c34-31(27-17-10-18-28(21-27)33(35)36)30(25-15-8-3-9-16-25)32-20-19-26(23-11-4-1-5-12-23)22-29(32)24-13-6-2-7-14-24/h1-18,21,26,29-31,34-36H,19-20,22H2/t26-,29+,30+,31+/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1521.140124 |
| Input SMILES | [O-][N+](=O)c1cccc(c1)[C@@H]([C@@H]([n+]1ccc(cc1c1ccccc1)c1ccccc1)c1ccccc1)O |
| Number of orbitals | 590 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C31H32N2O3/c34-31(27-17-10-18-28(21-27)33(35)36)30(25-15-8-3-9-16-25)32-20-19-26(23-11-4-1-5-12-23)22-29(32)24-13-6-2-7-14-24/h1-18,21,26,29-31,34-36H,19-20,22H2/t26-,29+,30+,31+/m1/s1 |
| Total Energy | -1521.112726 |
| Entropy | 3.051048D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1521.111782 |
| Standard InChI Key | InChIKey=QQHXXDDGRNWWBQ-DEGSFCBCSA-N |
| Final Isomeric SMILES | O[C@H]([C@@H](N1CC[C@H](C[C@H]1c2ccccc2)c3ccccc3)c4ccccc4)c5cccc(c5)N(O)O |
| SMILES | ON(c1cccc(c1)[C@@H]([C@@H](N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1)c1ccccc1)O)O |
| Gibbs energy | -1521.202749 |
| Thermal correction to Energy | 0.554556 |
| Thermal correction to Enthalpy | 0.5555 |
| Thermal correction to Gibbs energy | 0.464534 |
