| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(o1)C)C(=O)c2cc(ccc2[O-])[N+](=O)[O-] |
| Molar mass | 458.22911 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96065 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.58041 |
| InChI | InChI=1/C24H32N3O6/c1-6-7-8-9-20(22(29)25-24(3,4)5)26(15-18-12-10-16(2)33-18)23(30)19-14-17(27(31)32)11-13-21(19)28/h10-14,20H,6-9,15H2,1-5H3,(H,25,29)/t20-/m1/s1/f/h25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1539.379658 |
| Input SMILES | CCCCC[C@@H](N(C(=O)c1cc(ccc1[O-])[N+](=O)[O-])Cc1ccc(o1)C)C(=O)NC(C)(C)C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C24H32N3O6/c1-6-7-8-9-20(22(29)25-24(3,4)5)26(15-18-12-10-16(2)33-18)23(30)19-14-17(27(31)32)11-13-21(19)28/h10-14,20H,6-9,15H2,1-5H3,(H,25,29)/t20-/m1/s1 |
| Total Energy | -1539.34752 |
| Entropy | 3.359987D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1539.346575 |
| Standard InChI Key | InChIKey=FMYARVPRQDWELQ-HXUWFJFHSA-N |
| Final Isomeric SMILES | CCCCC[C@@H](N(Cc1oc(C)cc1)C(=O)[C]2[CH][C](C=C[C]2[O])N([O])[O])C(=O)NC(C)(C)C |
| SMILES | CCCCC[C@@H](N(C(=O)[C]1[CH][C]([CH]=[CH][C]1[O])[N]([O])[O])CC1=[CH][CH]=C(O1)C)[C]([NH]C(C)(C)C)=O |
| Gibbs energy | -1539.446753 |
| Thermal correction to Energy | 0.612548 |
| Thermal correction to Enthalpy | 0.613493 |
| Thermal correction to Gibbs energy | 0.513315 |
