| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=[NH+][C@@H]([NH+]=c2c1)/C(=C/c3cc(c(c(c3)OC)OCc4cccc(c4)[N+](=O)[O-])CC=C)/C#N |
| Molar mass | 482.19541 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 3.94888 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.531538 |
| InChI | InChI=1/C28H32N4O4/c1-4-6-21-12-20(13-22(16-29)28-30-24-10-9-18(2)11-25(24)31-28)15-26(35-3)27(21)36-17-19-7-5-8-23(14-19)32(33)34/h4-5,7-12,14-15,22,24-25,28,30-31,33-34H,1,6,13,17H2,2-3H3/t22-,24+,25-,28+/m1/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1591.396953 |
| Input SMILES | C=CCc1cc(/C=C(/[C@@H]2[NH+]=c3c(=[NH+]2)ccc(c3)C)\C#N)cc(c1OCc1cccc(c1)[N+](=O)[O-])OC |
| Number of orbitals | 592 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C28H32N4O4/c1-4-6-21-12-20(13-22(16-29)28-30-24-10-9-18(2)11-25(24)31-28)15-26(35-3)27(21)36-17-19-7-5-8-23(14-19)32(33)34/h4-5,7-12,14-15,22,24-25,28,30-31,33-34H,1,6,13,17H2,2-3H3/t22-,24+,25-,28+/m1/s1 |
| Total Energy | -1591.365686 |
| Entropy | 3.406943D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1591.364742 |
| Standard InChI Key | InChIKey=FVXYIASIHJAJEI-YNNKJJCMSA-N |
| Final Isomeric SMILES | COc1cc(C[C@H](C#N)[C@H]2N[C@H]3C=CC(=C[C@H]3N2)C)cc(CC=C)c1OCc4cccc(c4)N(O)O |
| SMILES | C=CCc1cc(C[C@@H]([C@@H]2N[C@H]3[C@@H](N2)C=CC(=C3)C)C#N)cc(c1OCc1cccc(c1)N(O)O)OC |
| Gibbs energy | -1591.46632 |
| Thermal correction to Energy | 0.562805 |
| Thermal correction to Enthalpy | 0.563749 |
| Thermal correction to Gibbs energy | 0.462171 |
