| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1C(=O)[C@H]2[C@H]([NH2+][C@@]([C@@H]2C1=O)(CC(=O)[O-])C(=O)[O-])c3ccc4c(c3)c5ccccc5n4CC |
| Molar mass | 490.19781 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30133 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.558961 |
| InChI | InChI=1/C27H28N3O6/c1-3-5-12-30-24(33)21-22(25(30)34)27(26(35)36,14-20(31)32)28-23(21)15-10-11-19-17(13-15)16-8-6-7-9-18(16)29(19)4-2/h6-11,13,21-23H,3-5,12,14,28H2,1-2H3/t21-,22+,23-,27-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1650.826172 |
| Input SMILES | CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@@H]2c1ccc2c(c1)c1ccccc1n2CC)(CC(=O)[O-])C(=O)[O-] |
| Number of orbitals | 596 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H28N3O6/c1-3-5-12-30-24(33)21-22(25(30)34)27(26(35)36,14-20(31)32)28-23(21)15-10-11-19-17(13-15)16-8-6-7-9-18(16)29(19)4-2/h6-11,13,21-23H,3-5,12,14,28H2,1-2H3/t21-,22+,23-,27-/m1/s1 |
| Total Energy | -1650.796023 |
| Entropy | 3.211773D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1650.795079 |
| Standard InChI Key | InChIKey=OTUUZXZQXTXFFY-QSGNWFJVSA-N |
| Final Isomeric SMILES | CCCCN1C(=O)[C@H]2[C@H]([NH2][C@](CC([O])=O)([C@@H]2C1=O)C([O])=O)[C]3[CH][CH][C]4[C]([CH]3)[C]5[CH][CH][CH][CH][C]5N4CC |
| SMILES | CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2][C@@H]2[C]1[CH][CH][C]2[C]([CH]1)[C]1[CH][CH][CH][CH][C]1N2CC)(C[C]([O])=O)[C]([O])=O |
| Gibbs energy | -1650.890838 |
| Thermal correction to Energy | 0.58911 |
| Thermal correction to Enthalpy | 0.590054 |
| Thermal correction to Gibbs energy | 0.494296 |
