| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(c(c1)O)c2nc3c(n2C)CC[NH+](C3)C[C@@H](c4ccc(cc4)OC)O |
| Molar mass | 451.27092 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42215 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.631738 |
| InChI | InChI=1/C26H35N4O3/c1-5-30(6-2)19-9-12-21(24(31)15-19)26-27-22-16-29(14-13-23(22)28(26)3)17-25(32)18-7-10-20(33-4)11-8-18/h7-12,15,25,29,31-32H,5-6,13-14,16-17H2,1-4H3/t25-/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1446.498157 |
| Input SMILES | CCN(c1ccc(c(c1)O)c1nc2c(n1C)CC[NH+](C2)C[C@@H](c1ccc(cc1)OC)O)CC |
| Number of orbitals | 565 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C26H35N4O3/c1-5-30(6-2)19-9-12-21(24(31)15-19)26-27-22-16-29(14-13-23(22)28(26)3)17-25(32)18-7-10-20(33-4)11-8-18/h7-12,15,25,29,31-32H,5-6,13-14,16-17H2,1-4H3/t25-/m0/s1 |
| Total Energy | -1446.467677 |
| Entropy | 3.218078D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1446.466733 |
| Standard InChI Key | InChIKey=VPNRDMWPLKAFBC-VWLOTQADSA-N |
| Final Isomeric SMILES | CCN(CC)[C]1[CH][CH][C]([C](O)[CH]1)[C]2[N]C3=C(CC[NH](C[C@H](O)[C]4[CH][CH][C]([CH][CH]4)OC)C3)N2C |
| SMILES | CCN([C]1[CH][CH][C]([C]([CH]1)O)[C]1[N][C]2=C(N1C)CC[NH](C2)C[C@@H]([C]1[CH][CH][C]([CH][CH]1)OC)O)CC |
| Gibbs energy | -1446.56268 |
| Thermal correction to Energy | 0.662217 |
| Thermal correction to Enthalpy | 0.663162 |
| Thermal correction to Gibbs energy | 0.567214 |
