| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN1[C@H](C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OCC=C)c3cccc(c3)[N+](=O)[O-] |
| Molar mass | 494.22911 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.38268 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.60616 |
| InChI | InChI=1/C27H34N3O6/c1-5-15-36-22-12-11-20(16-18(22)4)25(31)23-24(19-9-8-10-21(17-19)30(34)35)29(27(33)26(23)32)14-13-28(6-2)7-3/h5,8-12,16-17,24,28,32,34-35H,1,6-7,13-15H2,2-4H3/t24-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1652.646802 |
| Input SMILES | C=CCOc1ccc(cc1C)C(=O)C1=C(O)C(=O)N([C@H]1c1cccc(c1)[N+](=O)[O-])CC[NH+](CC)CC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H34N3O6/c1-5-15-36-22-12-11-20(16-18(22)4)25(31)23-24(19-9-8-10-21(17-19)30(34)35)29(27(33)26(23)32)14-13-28(6-2)7-3/h5,8-12,16-17,24,28,32,34-35H,1,6-7,13-15H2,2-4H3/t24-/m0/s1 |
| Total Energy | -1652.613093 |
| Entropy | 3.537414D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1652.612149 |
| Standard InChI Key | InChIKey=DEMIDRRWWGHXPT-DEOSSOPVSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN1[C@@H](c2cccc(c2)N(O)O)C(=C(O)C1=O)C(=O)c3ccc(OCC=C)c(C)c3 |
| SMILES | C=CCOc1ccc(cc1C)C(=O)C1=C(O)C(=O)N([C@H]1c1cccc(c1)N(O)O)CC[NH](CC)CC |
| Gibbs energy | -1652.717617 |
| Thermal correction to Energy | 0.639869 |
| Thermal correction to Enthalpy | 0.640813 |
| Thermal correction to Gibbs energy | 0.535345 |
