| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2cc(c(=O)[nH]c2c1C)[C@@H](c3nnnn3C(C)(C)C)[NH+]4CCCCC4 |
| Molar mass | 395.25593 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17262 |
| Number of basis functions | 497 |
| Zero Point Vibrational Energy | 0.55887 |
| InChI | InChI=1/C22H31N6O/c1-14-9-10-16-13-17(21(29)23-18(16)15(14)2)19(27-11-7-6-8-12-27)20-24-25-26-28(20)22(3,4)5/h9-10,13,19,27H,6-8,11-12H2,1-5H3,(H,23,29)/t19-/m0/s1/f/h23H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1251.94543 |
| Input SMILES | Cc1ccc2c(c1C)[nH]c(=O)c(c2)[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCCCC1 |
| Number of orbitals | 497 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C22H31N6O/c1-14-9-10-16-13-17(21(29)23-18(16)15(14)2)19(27-11-7-6-8-12-27)20-24-25-26-28(20)22(3,4)5/h9-10,13,19,27H,6-8,11-12H2,1-5H3,(H,23,29)/t19-/m0/s1 |
| Total Energy | -1251.92003 |
| Entropy | 2.750428D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1251.919086 |
| Standard InChI Key | InChIKey=WQSJDAXZVYZNFY-IBGZPJMESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2C=C([C]([O])N[C]2[C]1C)[C@@H]([C]3[N][N][N]N3C(C)(C)C)[NH]4CCCCC4 |
| SMILES | [O][C]1N[C]2[C]([CH]=C1[C@@H]([C]1[N][N][N][N]1C(C)(C)C)[NH]1CCCCC1)[CH][CH][C]([C]2C)C |
| Gibbs energy | -1252.00109 |
| Thermal correction to Energy | 0.584271 |
| Thermal correction to Enthalpy | 0.585215 |
| Thermal correction to Gibbs energy | 0.50321 |
