| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)OC(=O)C1=C(NC2=C([C@H]1c3ccc(c(c3)O)OC)C(=O)[C@H]([C@H](C2)C)C(=O)OC)C |
| Molar mass | 457.21005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.365 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.57148 |
| InChI | InChI=1/C25H31NO7/c1-7-13(3)33-25(30)20-14(4)26-16-10-12(2)19(24(29)32-6)23(28)22(16)21(20)15-8-9-18(31-5)17(27)11-15/h8-9,11-13,19,21,26-27H,7,10H2,1-6H3/t12-,13-,19-,21-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1542.696521 |
| Input SMILES | CC[C@@H](OC(=O)C1=C(C)NC2=C([C@H]1c1ccc(c(c1)O)OC)C(=O)[C@H]([C@H](C2)C)C(=O)OC)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C25H31NO7/c1-7-13(3)33-25(30)20-14(4)26-16-10-12(2)19(24(29)32-6)23(28)22(16)21(20)15-8-9-18(31-5)17(27)11-15/h8-9,11-13,19,21,26-27H,7,10H2,1-6H3/t12-,13-,19-,21-/m0/s1 |
| Total Energy | -1542.66443 |
| Entropy | 3.348080D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1542.663485 |
| Standard InChI Key | InChIKey=NIKGDTUCQBHUSZ-IZYCXCSKSA-N |
| Final Isomeric SMILES | CC[C@H](C)OC(=O)C1=C(C)NC2=C([C@H]1[C]3[CH][CH][C](OC)[C](O)[CH]3)C(=O)[C@H]([C@@H](C)C2)C(=O)OC |
| SMILES | CC[C@@H](OC(=O)C1=C(C)NC2=C([C@H]1[C]1[CH][CH][C]([C]([CH]1)O)OC)C(=O)[C@H]([C@H](C2)C)C(=O)OC)C |
| Gibbs energy | -1542.763308 |
| Thermal correction to Energy | 0.603571 |
| Thermal correction to Enthalpy | 0.604515 |
| Thermal correction to Gibbs energy | 0.504692 |
