| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN([C@@H](c1ccc(c(c1)OC)OC)C(=O)NC2CCCCC2)C(=O)c3cc(ccc3[O-])[N+](=O)[O-] |
| Molar mass | 498.22403 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.845 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.603449 |
| InChI | InChI=1/C26H32N3O7/c1-4-14-28(26(32)20-16-19(29(33)34)11-12-21(20)30)24(25(31)27-18-8-6-5-7-9-18)17-10-13-22(35-2)23(15-17)36-3/h10-13,15-16,18,24H,4-9,14H2,1-3H3,(H,27,31)/t24-/m0/s1/f/h27H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1689.943795 |
| Input SMILES | CCCN(C(=O)c1cc(ccc1[O-])[N+](=O)[O-])[C@@H](c1ccc(c(c1)OC)OC)C(=O)NC1CCCCC1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H32N3O7/c1-4-14-28(26(32)20-16-19(29(33)34)11-12-21(20)30)24(25(31)27-18-8-6-5-7-9-18)17-10-13-22(35-2)23(15-17)36-3/h10-13,15-16,18,24H,4-9,14H2,1-3H3,(H,27,31)/t24-/m0/s1 |
| Total Energy | -1689.910893 |
| Entropy | 3.448130D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1689.909949 |
| Standard InChI Key | InChIKey=GIQVKLFLCPMUTM-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCCN([C@@H]([C]1[CH][CH][C](OC)[C]([CH]1)OC)C(=O)NC2CCCCC2)C(=O)[C]3[CH][C]([CH][CH][C]3[O])N([O])[O] |
| SMILES | CCCN(C(=O)[C]1[CH][C]([CH][CH][C]1[O])[N]([O])[O])[C@@H]([C]1[CH][CH][C]([C]([CH]1)OC)OC)[C]([NH]C1CCCCC1)=O |
| Gibbs energy | -1690.012755 |
| Thermal correction to Energy | 0.636352 |
| Thermal correction to Enthalpy | 0.637296 |
| Thermal correction to Gibbs energy | 0.534489 |
