| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]1(c2cccc(c2C(=O)[C@@H]3[C@@H]1C[C@@H]4[C@H](C(=O)C(=C([C@@]4(C3=O)O)[O-])C(=O)N)[NH+](C)C)O)O |
| Molar mass | 444.15327 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96663 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.486348 |
| InChI | InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13,15,24-25,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10+,13-,15+,21-,22+/m0/s1/f/h23H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1554.35348 |
| Input SMILES | NC(=O)C1=C([O-])[C@]2([C@@H]([C@H](C1=O)[NH+](C)C)C[C@H]1[C@H](C2=O)C(=O)c2c([C@]1(C)O)cccc2O)O |
| Number of orbitals | 528 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13,15,24-25,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10+,13-,15+,21-,22+/m0/s1 |
| Total Energy | -1554.326884 |
| Entropy | 2.798524D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1554.32594 |
| Standard InChI Key | InChIKey=SIPZVOQJMJUUCU-JYLGYZJDSA-N |
| Final Isomeric SMILES | C[NH](C)[C@H]1[C]([O])[C](C(N)=O)C(=O)[C@@]2(O)[C@@H]1C[C@H]3[C@@H](C(=O)[C]4[C](O)[CH][CH][CH][C]4[C@]3(C)O)C2=O |
| SMILES | C[NH]([C@H]1[C]([O])[C]([C](=O)[C@]2([C@@H]1C[C@H]1[C@H](C2=O)C(=O)[C]2[C]([CH][CH][CH][C]2O)[C@]1(C)O)O)C(=O)N)C |
| Gibbs energy | -1554.409378 |
| Thermal correction to Energy | 0.512944 |
| Thermal correction to Enthalpy | 0.513888 |
| Thermal correction to Gibbs energy | 0.430451 |
