| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(c(c3c1c(ccc3O)Cl)O)C(=O)[C@]4([C@@H](C2)[C@@H](C(=C(C4=O)C(=O)N)[O-])[NH+](C)C)O |
| Molar mass | 460.10373 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.3367 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.446534 |
| InChI | InChI=1/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,25-27,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1/f/h24H2 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1937.264202 |
| Input SMILES | C[NH+]([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1Cc1c(C2=O)c(O)c2c(c1C)c(Cl)ccc2O)O)[O-])C |
| Number of orbitals | 526 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,25-27,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1 |
| Total Energy | -1937.237963 |
| Entropy | 2.799698D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1937.237019 |
| Standard InChI Key | InChIKey=LLXYETGSUAFGCI-BAQLRCJTSA-N |
| Final Isomeric SMILES | C[NH](C)[C@H]1[C@@H]2CC3=C(C)[C]4[C](Cl)[CH][CH][C](O)[C]4[C](O)[C]3C(=O)[C@]2(O)[C]([O])[C](C(N)=O)C1=O |
| SMILES | C[NH]([C@@H]1[C](=O)[C]([C]([O])[C@@]2([C@H]1C[C]1[C]([C]([C]3[C]([C]=1C)[C]([CH][CH][C]3O)Cl)O)C2=O)O)C(=O)N)C |
| Gibbs energy | -1937.320492 |
| Thermal correction to Energy | 0.472774 |
| Thermal correction to Enthalpy | 0.473718 |
| Thermal correction to Gibbs energy | 0.390244 |
