| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)N2C(=O)[C@H]3[C@@H]([NH2+][C@@]([C@@H]3C2=O)(CO)C(=O)[O-])c4ccc5c(c4)OCCO5 |
| Molar mass | 452.15835 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96339 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.493749 |
| InChI | InChI=1/C24H24N2O7/c1-2-13-3-6-15(7-4-13)26-21(28)18-19(22(26)29)24(12-27,23(30)31)25-20(18)14-5-8-16-17(11-14)33-10-9-32-16/h3-8,11,18-20,27H,2,9-10,12,25H2,1H3/t18-,19+,20+,24-/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1555.241613 |
| Input SMILES | CCc1ccc(cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2c1ccc2c(c1)OCCO2)(CO)C(=O)[O-] |
| Number of orbitals | 543 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C24H24N2O7/c1-2-13-3-6-15(7-4-13)26-21(28)18-19(22(26)29)24(12-27,23(30)31)25-20(18)14-5-8-16-17(11-14)33-10-9-32-16/h3-8,11,18-20,27H,2,9-10,12,25H2,1H3/t18-,19+,20+,24-/m1/s1 |
| Total Energy | -1555.214804 |
| Entropy | 2.990709D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1555.21386 |
| Standard InChI Key | InChIKey=QIOGWMIFOIEWET-KCOOYEKVSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[C@H]3[C@@H]([NH2][C@](CO)([C@@H]3C2=O)C([O])=O)[C]4[CH][CH][C]5OCCO[C]5[CH]4 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2][C@H]2[C]1[CH][CH][C]2[C]([CH]1)OCCO2)(CO)[C]([O])=O |
| Gibbs energy | -1555.303028 |
| Thermal correction to Energy | 0.520557 |
| Thermal correction to Enthalpy | 0.521502 |
| Thermal correction to Gibbs energy | 0.432334 |
