| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c([nH]c1C)C(=O)OCC(=O)c2cc(n(c2C)C[C@@H]3COc4ccccc4O3)C)C |
| Molar mass | 494.2053 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64964 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.578332 |
| InChI | InChI=1/C27H30N2O7/c1-6-33-26(31)24-16(3)25(28-17(24)4)27(32)35-14-21(30)20-11-15(2)29(18(20)5)12-19-13-34-22-9-7-8-10-23(22)36-19/h7-11,19,28H,6,12-14H2,1-5H3/t19-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1672.312887 |
| Input SMILES | CCOC(=O)c1c(C)[nH]c(c1C)C(=O)OCC(=O)c1cc(n(c1C)C[C@@H]1COc2c(O1)cccc2)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H30N2O7/c1-6-33-26(31)24-16(3)25(28-17(24)4)27(32)35-14-21(30)20-11-15(2)29(18(20)5)12-19-13-34-22-9-7-8-10-23(22)36-19/h7-11,19,28H,6,12-14H2,1-5H3/t19-/m1/s1 |
| Total Energy | -1672.279607 |
| Entropy | 3.512125D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1672.278663 |
| Standard InChI Key | InChIKey=SKZRVYBBHDIKAB-LJQANCHMSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)N[C]([C]1C)C(=O)OCC(=O)[C]2C=C(C)N(C[C@@H]3CO[C]4[CH][CH][CH][CH][C]4O3)[C]2C |
| SMILES | CCOC(=O)[C]1[C]([NH][C]([C]1C)C(=O)OCC(=O)[C]1[CH]=C(N([C]1C)C[C@@H]1CO[C]2[C]([CH][CH][CH][CH]2)O1)C)C |
| Gibbs energy | -1672.383377 |
| Thermal correction to Energy | 0.611612 |
| Thermal correction to Enthalpy | 0.612556 |
| Thermal correction to Gibbs energy | 0.507842 |
