| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@@H](C(=O)[O-])NC(=O)CCc1c(c2cc3c(cc2oc1=O)occ3C(C)(C)C)C |
| Molar mass | 440.20731 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.34078 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.551933 |
| InChI | InChI=1/C25H30NO6/c1-6-7-8-19(23(28)29)26-22(27)10-9-15-14(2)16-11-17-18(25(3,4)5)13-31-20(17)12-21(16)32-24(15)30/h11-13,19H,6-10H2,1-5H3,(H,26,27)/t19-/m0/s1/f/h26H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1467.339171 |
| Input SMILES | CCCC[C@@H](C(=O)[O-])NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C25H30NO6/c1-6-7-8-19(23(28)29)26-22(27)10-9-15-14(2)16-11-17-18(25(3,4)5)13-31-20(17)12-21(16)32-24(15)30/h11-13,19H,6-10H2,1-5H3,(H,26,27)/t19-/m0/s1 |
| Total Energy | -1467.309054 |
| Entropy | 3.268288D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1467.30811 |
| Standard InChI Key | InChIKey=OFMJXGOBOIWLNW-IBGZPJMESA-N |
| Final Isomeric SMILES | CCCC[C@H](NC(=O)CCC1=C(C)[C]2[CH][C]3[C]([CH][C]2OC1=O)OC=C3C(C)(C)C)[C]([O])[O] |
| SMILES | CCCC[C@@H]([C]([O])[O])[NH][C](=O)CCC1=C(C)[C]2[C]([CH][C]3[C]([CH]2)[C](=CO3)C(C)(C)C)OC1=O |
| Gibbs energy | -1467.405554 |
| Thermal correction to Energy | 0.582049 |
| Thermal correction to Enthalpy | 0.582994 |
| Thermal correction to Gibbs energy | 0.48555 |
