| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)OCc1ccccc1)N2C(=O)[C@@H]3CC4=c5ccccc5=[NH+][C@@H]4CN3C2(C)C |
| Molar mass | 446.24437 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.51491 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.592499 |
| InChI | InChI=1/C27H32N3O3/c1-17(2)24(26(32)33-16-18-10-6-5-7-11-18)30-25(31)23-14-20-19-12-8-9-13-21(19)28-22(20)15-29(23)27(30,3)4/h5-13,17,22-24,28H,14-16H2,1-4H3/t22-,23+,24+/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1428.245544 |
| Input SMILES | CC([C@H](N1C(=O)[C@H]2N(C1(C)C)C[C@@H]1C(=c3ccccc3=[NH+]1)C2)C(=O)OCc1ccccc1)C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C27H32N3O3/c1-17(2)24(26(32)33-16-18-10-6-5-7-11-18)30-25(31)23-14-20-19-12-8-9-13-21(19)28-22(20)15-29(23)27(30,3)4/h5-13,17,22-24,28H,14-16H2,1-4H3/t22-,23+,24+/m1/s1 |
| Total Energy | -1428.217249 |
| Entropy | 3.083649D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1428.216305 |
| Standard InChI Key | InChIKey=ZYGDHGFRERXBKM-SGNDLWITSA-N |
| Final Isomeric SMILES | CC(C)[C@H](N1C(=O)[C@@H]2CC3=C4C=CC=C[C]4N[C@@H]3CN2C1(C)C)C(=O)OC[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CC([C@H](N1C(=O)[C@H]2[N@](C1(C)C)C[C@@H]1C(=[C]3[CH]=[CH][CH]=[CH][C]3[NH]1)C2)C(=O)OC[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1428.308244 |
| Thermal correction to Energy | 0.620794 |
| Thermal correction to Enthalpy | 0.621738 |
| Thermal correction to Gibbs energy | 0.529799 |
