| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)OC)[C@H]2[C@@H]3[C@H](C(=O)N(C3=O)c4ccccc4)[C@]([NH2+]2)(c5ccccc5)C(=O)OC |
| Molar mass | 487.18691 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12338 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.549844 |
| InChI | InChI=1/C28H27N2O6/c1-34-19-14-15-20(21(16-19)35-2)24-22-23(26(32)30(25(22)31)18-12-8-5-9-13-18)28(29-24,27(33)36-3)17-10-6-4-7-11-17/h4-16,22-24H,29H2,1-3H3/t22-,23+,24-,28+/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1633.359558 |
| Input SMILES | COc1ccc(c(c1)OC)[C@@H]1[NH2+][C@]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)(C(=O)OC)c1ccccc1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C28H27N2O6/c1-34-19-14-15-20(21(16-19)35-2)24-22-23(26(32)30(25(22)31)18-12-8-5-9-13-18)28(29-24,27(33)36-3)17-10-6-4-7-11-17/h4-16,22-24H,29H2,1-3H3/t22-,23+,24-,28+/m0/s1 |
| Total Energy | -1633.329528 |
| Entropy | 3.191280D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1633.328584 |
| Standard InChI Key | InChIKey=NWAGPEZTXWPTGZ-NLJXWPIHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)[C@@H]2[NH2][C@]([C]3[CH][CH][CH][CH][CH]3)([C@@H]4[C@@H]2C(=O)N([C]5[CH][CH][CH][CH][CH]5)C4=O)C(=O)OC |
| SMILES | COC(=O)[C@@]1([NH2][C@H]([C@@H]2[C@@H]1C(=O)N(C2=O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][C]([CH][C]1OC)OC)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1633.423732 |
| Thermal correction to Energy | 0.579874 |
| Thermal correction to Enthalpy | 0.580818 |
| Thermal correction to Gibbs energy | 0.485671 |
