| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)c3ccc(cc3)O)C(=O)N(C2=O)c4ccccc4)Cc5ccc(cc5)O |
| Molar mass | 487.18691 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4676 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.549029 |
| InChI | InChI=1/C28H27N2O6/c1-2-36-27(35)28(16-17-8-12-20(31)13-9-17)23-22(24(29-28)18-10-14-21(32)15-11-18)25(33)30(26(23)34)19-6-4-3-5-7-19/h3-15,22-24,31-32H,2,16,29H2,1H3/t22-,23+,24-,28+/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1633.380765 |
| Input SMILES | CCOC(=O)[C@]1(Cc2ccc(cc2)O)[NH2+][C@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1ccc(cc1)O |
| Number of orbitals | 594 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C28H27N2O6/c1-2-36-27(35)28(16-17-8-12-20(31)13-9-17)23-22(24(29-28)18-10-14-21(32)15-11-18)25(33)30(26(23)34)19-6-4-3-5-7-19/h3-15,22-24,31-32H,2,16,29H2,1H3/t22-,23+,24-,28+/m0/s1 |
| Total Energy | -1633.351028 |
| Entropy | 3.222170D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1633.350084 |
| Standard InChI Key | InChIKey=GRLUCJRMIZNPDP-NLJXWPIHSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@]1(C[C]2[CH][CH][C](O)[CH][CH]2)[NH2][C@@H]([C]3[CH][CH][C](O)[CH][CH]3)[C@@H]4[C@@H]1C(=O)N([C]5[CH][CH][CH][CH][CH]5)C4=O |
| SMILES | CCOC(=O)[C@]1(C[C]2[CH][CH][C]([CH][CH]2)O)[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][CH]1)O |
| Gibbs energy | -1633.446153 |
| Thermal correction to Energy | 0.578766 |
| Thermal correction to Enthalpy | 0.57971 |
| Thermal correction to Gibbs energy | 0.483641 |
