| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c2cc3c(cc2[nH]c(=O)c1[C@H](c4nnnn4C[C@@H]5CCCO5)[NH+]6CCCCC6)OCO3 |
| Molar mass | 439.20938 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82133 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.532793 |
| InChI | InChI=1/C22H27N6O4/c29-22-16(9-14-10-18-19(32-13-31-18)11-17(14)23-22)20(27-6-2-1-3-7-27)21-24-25-26-28(21)12-15-5-4-8-30-15/h9-11,15,20,27H,1-8,12-13H2,(H,23,29)/t15-,20+/m0/s1/f/h23H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1474.201046 |
| Input SMILES | O=c1[nH]c2cc3OCOc3cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCCCC1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C22H27N6O4/c29-22-16(9-14-10-18-19(32-13-31-18)11-17(14)23-22)20(27-6-2-1-3-7-27)21-24-25-26-28(21)12-15-5-4-8-30-15/h9-11,15,20,27H,1-8,12-13H2,(H,23,29)/t15-,20+/m0/s1 |
| Total Energy | -1474.175825 |
| Entropy | 2.832467D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1474.17488 |
| Standard InChI Key | InChIKey=WRDSNAVZPWNTJG-MGPUTAFESA-N |
| Final Isomeric SMILES | [O][C]1N[C]2[CH][C]3OCOC3=C[C]2C=C1[C@H]([C]4[N][N][N]N4C[C@@H]5CCCO5)[NH]6CCCCC6 |
| SMILES | [O][C]1N[C]2[CH][C]3[C](=[CH][C]2[CH]=C1[C@H]([C]1[N][N][N][N]1C[C@@H]1CCCO1)[NH]1CCCCC1)OCO3 |
| Gibbs energy | -1474.25933 |
| Thermal correction to Energy | 0.558014 |
| Thermal correction to Enthalpy | 0.558958 |
| Thermal correction to Gibbs energy | 0.474509 |
