| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1[C@H]2C(=C([C@H](O2)C)C)C#N)C)/C=C(\C#N)/C3[NH+]=c4ccccc4=[NH+]3 |
| Molar mass | 385.19026 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.51134 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.454503 |
| InChI | InChI=1/C23H23N5O/c1-13-9-17(15(3)28(13)23-19(12-25)14(2)16(4)29-23)10-18(11-24)22-26-20-7-5-6-8-21(20)27-22/h5-10,16,22-23,26-27H,1-4H3/t16-,23-/m1/s1 |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1230.389943 |
| Input SMILES | N#C/C(=C\c1cc(n(c1C)[C@@H]1O[C@@H](C(=C1C#N)C)C)C)/C1[NH+]=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 481 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C23H23N5O/c1-13-9-17(15(3)28(13)23-19(12-25)14(2)16(4)29-23)10-18(11-24)22-26-20-7-5-6-8-21(20)27-22/h5-10,16,22-23,26-27H,1-4H3/t16-,23-/m1/s1 |
| Total Energy | -1230.364317 |
| Entropy | 2.845682D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1230.363373 |
| Standard InChI Key | InChIKey=JJQWHGIPMZQZBM-WAIKUNEKSA-N |
| Final Isomeric SMILES | C[C]1[C]([CH][C](C#N)C2N[C]3C=CC=C[C]3N2)C=C(C)N1[C@@H]4O[C@H](C)C(=C4C#N)C |
| SMILES | N#CC1=C(C)[C@H](O[C@H]1[N]1[C]([C]([CH]=C1C)[CH][C]([C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1)C#N)C)C |
| Gibbs energy | -1230.448217 |
| Thermal correction to Energy | 0.480128 |
| Thermal correction to Enthalpy | 0.481073 |
| Thermal correction to Gibbs energy | 0.396229 |
