| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@H](c1nnnn1C[C@@H]2CCCO2)[NH+](CCCO)Cc3cc4cc5c(cc4[nH]c3=O)OCCO5 |
| Molar mass | 499.26689 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.75003 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.652207 |
| InChI | InChI=1/C25H39N6O5/c1-16(2)23(24-27-28-29-31(24)15-19-5-3-8-34-19)30(6-4-7-32)14-18-11-17-12-21-22(36-10-9-35-21)13-20(17)26-25(18)33/h11-13,16,19,23-24,27-30,32H,3-10,14-15H2,1-2H3,(H,26,33)/t19-,23+,24+/m0/s1/f/h26H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1667.176022 |
| Input SMILES | OCCC[NH+]([C@@H](c1nnnn1C[C@@H]1CCCO1)C(C)C)Cc1cc2cc3OCCOc3cc2[nH]c1=O |
| Number of orbitals | 610 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C25H39N6O5/c1-16(2)23(24-27-28-29-31(24)15-19-5-3-8-34-19)30(6-4-7-32)14-18-11-17-12-21-22(36-10-9-35-21)13-20(17)26-25(18)33/h11-13,16,19,23-24,27-30,32H,3-10,14-15H2,1-2H3,(H,26,33)/t19-,23+,24+/m0/s1 |
| Total Energy | -1667.144197 |
| Entropy | 3.345598D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1667.143253 |
| Standard InChI Key | InChIKey=DDGZGMHNLOICPZ-WUMKDDEVSA-N |
| Final Isomeric SMILES | CC(C)[C@H]([C@@H]1NNNN1C[C@@H]2CCCO2)[NH](CCCO)CC3=Cc4cc5OCCOc5cc4NC3=O |
| SMILES | OCCC[NH]([C@@H]([C@@H]1NNNN1C[C@@H]1CCCO1)C(C)C)Cc1cc2cc3OCCOc3cc2[nH]c1=O |
| Gibbs energy | -1667.243002 |
| Thermal correction to Energy | 0.684032 |
| Thermal correction to Enthalpy | 0.684976 |
| Thermal correction to Gibbs energy | 0.585227 |
