| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CC[NH+](C2)C[C@H](COc3ccccc3C[NH2+]Cc4cnc5n4cccc5)O |
| Molar mass | 444.25253 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64093 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.603627 |
| InChI | InChI=1/C27H32N4O2/c32-25(19-30-14-12-21-7-1-2-9-23(21)18-30)20-33-26-10-4-3-8-22(26)15-28-16-24-17-29-27-11-5-6-13-31(24)27/h1-11,13,17,25,30,32H,12,14-16,18-20,28H2/t25-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1407.508541 |
| Input SMILES | O[C@H](C[NH+]1CCc2c(C1)cccc2)COc1ccccc1C[NH2+]Cc1cnc2n1cccc2 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C27H32N4O2/c32-25(19-30-14-12-21-7-1-2-9-23(21)18-30)20-33-26-10-4-3-8-22(26)15-28-16-24-17-29-27-11-5-6-13-31(24)27/h1-11,13,17,25,30,32H,12,14-16,18-20,28H2/t25-/m1/s1 |
| Total Energy | -1407.481472 |
| Entropy | 3.061043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1407.480528 |
| Standard InChI Key | InChIKey=UOBNFHILAKKIDU-RUZDIDTESA-N |
| Final Isomeric SMILES | O[C@@H](CO[C]1[CH][CH][CH][CH][C]1C[NH2]C[C]2[CH][N][C]3C=CC=CN23)C[NH]4CC[C]5[CH][CH][CH][CH][C]5C4 |
| SMILES | O[C@H](C[NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1)CO[C]1[CH][CH][CH][CH][C]1C[NH2]C[C]1[CH][N][C]2[CH]=[CH][CH]=CN12 |
| Gibbs energy | -1407.571793 |
| Thermal correction to Energy | 0.630696 |
| Thermal correction to Enthalpy | 0.63164 |
| Thermal correction to Gibbs energy | 0.540376 |
