| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)OC[C@@H](O2)C(=O)NCCn3c4c(cn3)c(ncn4)N5CCN(CC5)c6ncccn6 |
| Molar mass | 487.20804 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.53481 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.530497 |
| InChI | InChI=1/C24H25N9O3/c34-23(20-15-35-18-4-1-2-5-19(18)36-20)25-8-9-33-22-17(14-30-33)21(28-16-29-22)31-10-12-32(13-11-31)24-26-6-3-7-27-24/h1-7,14,16,20H,8-13,15H2,(H,25,34)/t20-/m1/s1/f/h25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1637.506637 |
| Input SMILES | O=C([C@H]1COc2c(O1)cccc2)NCCn1ncc2c1ncnc2N1CCN(CC1)c1ncccn1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C24H25N9O3/c34-23(20-15-35-18-4-1-2-5-19(18)36-20)25-8-9-33-22-17(14-30-33)21(28-16-29-22)31-10-12-32(13-11-31)24-26-6-3-7-27-24/h1-7,14,16,20H,8-13,15H2,(H,25,34)/t20-/m1/s1 |
| Total Energy | -1637.478909 |
| Entropy | 3.171021D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1637.477965 |
| Standard InChI Key | InChIKey=RSLLECABWNPETB-HXUWFJFHSA-N |
| Final Isomeric SMILES | O=C(NCCn1ncc2c(ncnc12)N3CCN(CC3)c4ncccn4)[C@H]5COc6ccccc6O5 |
| SMILES | O=C([C@H]1COc2c(O1)cccc2)NCCn1ncc2c1ncnc2N1CCN(CC1)c1ncccn1 |
| Gibbs energy | -1637.572509 |
| Thermal correction to Energy | 0.558225 |
| Thermal correction to Enthalpy | 0.559169 |
| Thermal correction to Gibbs energy | 0.464626 |
