| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CC[NH2+][C@@H]2C3=C([C@@H]([C@H](CC3=O)c4ccco4)n5cncn5)O |
| Molar mass | 377.16137 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.325 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.433229 |
| InChI | InChI=1/C21H21N4O3/c26-16-10-15(17-6-3-9-28-17)20(25-12-22-11-24-25)21(27)18(16)19-14-5-2-1-4-13(14)7-8-23-19/h1-6,9,11-12,15,19-20,27H,7-8,10,23H2/t15-,19+,20-/m1/s1 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1249.165723 |
| Input SMILES | O=C1C[C@H](c2ccco2)[C@H](C(=C1[C@H]1[NH2+]CCc2c1cccc2)O)n1ncnc1 |
| Number of orbitals | 462 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C21H21N4O3/c26-16-10-15(17-6-3-9-28-17)20(25-12-22-11-24-25)21(27)18(16)19-14-5-2-1-4-13(14)7-8-23-19/h1-6,9,11-12,15,19-20,27H,7-8,10,23H2/t15-,19+,20-/m1/s1 |
| Total Energy | -1249.144565 |
| Entropy | 2.520342D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1249.143621 |
| Standard InChI Key | InChIKey=TVIMMDJHPXCQRY-UIAACRFSSA-N |
| Final Isomeric SMILES | OC1=C([C@H]2[NH2]CC[C]3[CH][CH][CH][CH][C]23)C(=O)C[C@@H]([C@H]1N4[CH][N][CH][N]4)c5occc5 |
| SMILES | O=C1C[C@H](C2=[CH][CH]=CO2)[C@H](C(=C1[C@H]1[NH2]CC[C]2[C]1[CH][CH][CH][CH]2)O)[N@]1[CH][N][CH][N]1 |
| Gibbs energy | -1249.218765 |
| Thermal correction to Energy | 0.454387 |
| Thermal correction to Enthalpy | 0.455331 |
| Thermal correction to Gibbs energy | 0.380187 |
