| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)n1c(nnn1)[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N5CCC(CC5)C(=O)OCC |
| Molar mass | 496.24342 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15466 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.608063 |
| InChI | InChI=1/C25H36N6O5/c1-5-25(3,4)31-22(27-28-29-31)21(30-9-7-15(8-10-30)24(33)34-6-2)17-11-16-12-19-20(36-14-35-19)13-18(16)26-23(17)32/h11-13,15,21-22,27-29H,5-10,14H2,1-4H3,(H,26,32)/t21-,22+/m0/s1/f/h26H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1665.688518 |
| Input SMILES | CCOC(=O)C1CCN(CC1)[C@@H](c1cc2cc3OCOc3cc2[nH]c1=O)c1nnnn1C(CC)(C)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C25H36N6O5/c1-5-25(3,4)31-22(27-28-29-31)21(30-9-7-15(8-10-30)24(33)34-6-2)17-11-16-12-19-20(36-14-35-19)13-18(16)26-23(17)32/h11-13,15,21-22,27-29H,5-10,14H2,1-4H3,(H,26,32)/t21-,22+/m0/s1 |
| Total Energy | -1665.6566 |
| Entropy | 3.345732D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1665.655655 |
| Standard InChI Key | InChIKey=NIJFOJLCLMAMBM-FCHUYYIVSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1CCN(CC1)[C@H]([C@@H]2NNNN2C(C)(C)CC)C3=Cc4cc5OCOc5cc4NC3=O |
| SMILES | CCOC(=O)[C@@H]1CCN(CC1)[C@@H](c1cc2cc3OCOc3cc2[nH]c1=O)[C@@H]1NNNN1C(CC)(C)C |
| Gibbs energy | -1665.755408 |
| Thermal correction to Energy | 0.639981 |
| Thermal correction to Enthalpy | 0.640925 |
| Thermal correction to Gibbs energy | 0.541172 |
