| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1CN2C(=O)[C@@H]3[C@H]([NH2+][C@]4([C@@H]3C2=O)c5ccccc5NC4=O)Cc6ccc(cc6)O |
| Molar mass | 484.18725 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.70024 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.540746 |
| InChI | InChI=1/C28H26N3O5/c1-36-22-9-5-2-6-17(22)15-31-25(33)23-21(14-16-10-12-18(32)13-11-16)30-28(24(23)26(31)34)19-7-3-4-8-20(19)29-27(28)35/h2-13,21,23-24,32H,14-15,30H2,1H3,(H,29,35)/t21-,23-,24+,28+/m1/s1/f/h29H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1612.428363 |
| Input SMILES | COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@@H]2Cc2ccc(cc2)O)C(=O)Nc2c1cccc2 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C28H26N3O5/c1-36-22-9-5-2-6-17(22)15-31-25(33)23-21(14-16-10-12-18(32)13-11-16)30-28(24(23)26(31)34)19-7-3-4-8-20(19)29-27(28)35/h2-13,21,23-24,32H,14-15,30H2,1H3,(H,29,35)/t21-,23-,24+,28+/m1/s1 |
| Total Energy | -1612.400176 |
| Entropy | 3.070971D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1612.399232 |
| Standard InChI Key | InChIKey=YNRWKFPYVINPLV-VPNXBQJBSA-N |
| Final Isomeric SMILES | COc1ccccc1CN2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)[NH2][C@@]5([C@@H]3C2=O)C(=O)Nc6ccccc56 |
| SMILES | COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2][C@@H]2Cc2ccc(cc2)O)C(=O)Nc2c1cccc2 |
| Gibbs energy | -1612.490793 |
| Thermal correction to Energy | 0.568933 |
| Thermal correction to Enthalpy | 0.569877 |
| Thermal correction to Gibbs energy | 0.478316 |
