| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=[NH+][C@H]([NH+]=c2c1)/C(=C/C3=C[C@H](N([C@@H]3C)c4ccc(cc4OC)[N+](=O)[O-])C)/C#N |
| Molar mass | 431.19574 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 3.14561 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.495254 |
| InChI | InChI=1/C24H25N5O3/c1-14-5-7-20-21(9-14)27-24(26-20)18(13-25)11-17-10-15(2)28(16(17)3)22-8-6-19(29(30)31)12-23(22)32-4/h5-12,15-16,24,26-27H,1-4H3/t15-,16-,24-/m1/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1418.955524 |
| Input SMILES | COc1cc(ccc1N1[C@H](C)C=C([C@H]1C)/C=C(/[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)C)\C#N)[N+](=O)[O-] |
| Number of orbitals | 530 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C24H25N5O3/c1-14-5-7-20-21(9-14)27-24(26-20)18(13-25)11-17-10-15(2)28(16(17)3)22-8-6-19(29(30)31)12-23(22)32-4/h5-12,15-16,24,26-27H,1-4H3/t15-,16-,24-/m1/s1 |
| Total Energy | -1418.927357 |
| Entropy | 3.084186D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1418.926413 |
| Standard InChI Key | InChIKey=QPYCLIQQFILIOP-DQIAKBPPSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1N2[C@H](C)C=C(C=C(C#N)[C@@H]3N[C]4C=CC(=C[C]4N3)C)[C@H]2C)N([O])[O] |
| SMILES | N#C/C(=[CH][C]1=C[C@H]([N@]([C@@H]1C)[C]1[CH][CH][C]([CH][C]1OC)[N]([O])[O])C)/[C@H]1[NH][C]2[CH]=C(C=[CH][C]2[NH]1)C |
| Gibbs energy | -1419.018368 |
| Thermal correction to Energy | 0.523421 |
| Thermal correction to Enthalpy | 0.524365 |
| Thermal correction to Gibbs energy | 0.432409 |
