| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(c2cccc(c2C(=O)[C@@H]3[C@@H]1[C@H]([C@@H]4[C@@H](C(=O)C(=C([C@@]4(C3=O)O)[O-])C(=O)N)[NH+](C)C)O)O)O |
| Molar mass | 460.14818 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.89997 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.492175 |
| InChI | InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10,12-14,17,24-25,28,32-33H,1-3H3,(H2,23,31)/t10-,12+,13-,14-,17+,21+,22+/m0/s1/f/h23H2 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1629.182556 |
| Input SMILES | NC(=O)C1=C([O-])[C@]2([C@@H]([C@@H](C1=O)[NH+](C)C)[C@H](O)[C@H]1[C@H](C2=O)C(=O)c2c([C@@]1(C)O)cccc2O)O |
| Number of orbitals | 543 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10,12-14,17,24-25,28,32-33H,1-3H3,(H2,23,31)/t10-,12+,13-,14-,17+,21+,22+/m0/s1 |
| Total Energy | -1629.155197 |
| Entropy | 2.831964D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1629.154252 |
| Standard InChI Key | InChIKey=UKJKVRMBWUTGOG-SOTXXZEQSA-N |
| Final Isomeric SMILES | C[NH](C)[C@@H]1[C]([O])[C](C(N)=O)C(=O)[C@@]2(O)[C@@H]1[C@H](O)[C@H]3[C@@H](C(=O)[C]4[C](O)[CH][CH][CH][C]4[C@@]3(C)O)C2=O |
| SMILES | O[C@@H]1[C@H]2[C@@H](C(=O)[C]3[C]([CH][CH][CH][C]3O)[C@@]2(C)O)C(=O)[C@@]2([C@H]1[C@H]([NH](C)C)[C]([O])[C]([C]2=O)C(=O)N)O |
| Gibbs energy | -1629.238687 |
| Thermal correction to Energy | 0.519535 |
| Thermal correction to Enthalpy | 0.520479 |
| Thermal correction to Gibbs energy | 0.436045 |
