| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)[C@H]2[NH2+][C@H](NO2)/C=C/C3=c4ccccc4=[NH+]C3)O |
| Molar mass | 309.14773 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.84824 |
| Number of basis functions | 383 |
| Zero Point Vibrational Energy | 0.376903 |
| InChI | InChI=1/C18H19N3O2/c22-16-8-4-2-6-14(16)18-20-17(21-23-18)10-9-12-11-19-15-7-3-1-5-13(12)15/h1-10,17-19,21-22H,11,20H2/t17-,18+/m1/s1 |
| Number of occupied orbitals | 81 |
| Energy at 0K | -1004.794794 |
| Input SMILES | Oc1ccccc1[C@@H]1ON[C@@H]([NH2+]1)/C=C/C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 383 |
| Number of virtual orbitals | 302 |
| Standard InChI | InChI=1S/C18H19N3O2/c22-16-8-4-2-6-14(16)18-20-17(21-23-18)10-9-12-11-19-15-7-3-1-5-13(12)15/h1-10,17-19,21-22H,11,20H2/t17-,18+/m1/s1 |
| Total Energy | -1004.776913 |
| Entropy | 2.268791D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1004.775969 |
| Standard InChI Key | InChIKey=SKHXTRFQBMGSFV-MSOLQXFVSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][CH][CH][C]1[C@H]2[NH2][C@H](NO2)\C=C\C3=C4C=CC=C[C]4NC3 |
| SMILES | O[C]1[CH][CH][CH][CH][C]1[C@@H]1ON[C@@H]([NH2]1)/C=C/C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1004.843613 |
| Thermal correction to Energy | 0.394784 |
| Thermal correction to Enthalpy | 0.395728 |
| Thermal correction to Gibbs energy | 0.328084 |
