| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1c2nc(nn2c3ccc(cc3)NC[C@@H](COC(C)C)O)OCCOC |
| Molar mass | 440.24236 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84338 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.580839 |
| InChI | InChI=1/C24H32N4O4/c1-17(2)32-16-21(29)15-25-19-9-11-20(12-10-19)28-23(22-8-6-5-7-18(22)3)26-24(27-28)31-14-13-30-4/h5-12,17,21,25,29H,13-16H2,1-4H3/t21-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1444.097529 |
| Input SMILES | COCCOc1nn(c(n1)c1ccccc1C)c1ccc(cc1)NC[C@@H](COC(C)C)O |
| Number of orbitals | 544 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H32N4O4/c1-17(2)32-16-21(29)15-25-19-9-11-20(12-10-19)28-23(22-8-6-5-7-18(22)3)26-24(27-28)31-14-13-30-4/h5-12,17,21,25,29H,13-16H2,1-4H3/t21-/m0/s1 |
| Total Energy | -1444.066739 |
| Entropy | 3.356934D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1444.065795 |
| Standard InChI Key | InChIKey=CYFWQAJUWAOENK-NRFANRHFSA-N |
| Final Isomeric SMILES | COCCO[C]1[N][C]([C]2[CH][CH][CH][CH][C]2C)N([N]1)[C]3[CH][CH][C]([CH][CH]3)NC[C@H](O)COC(C)C |
| SMILES | COCCO[C]1[N][N@]([C]([N]1)[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][C]([CH][CH]1)NC[C@@H](COC(C)C)O |
| Gibbs energy | -1444.165882 |
| Thermal correction to Energy | 0.611629 |
| Thermal correction to Enthalpy | 0.612573 |
| Thermal correction to Gibbs energy | 0.512486 |
