| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@H]2CN3C(=O)CN(C(=O)[C@@]3(c4c2c5ccccc5[nH]4)C)[C@H](C)CC |
| Molar mass | 429.24163 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1193 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.574549 |
| InChI | InChI=1/C27H31N3O2/c1-5-17(3)29-16-23(31)30-15-21(19-13-11-18(6-2)12-14-19)24-20-9-7-8-10-22(20)28-25(24)27(30,4)26(29)32/h7-14,17,21,28H,5-6,15-16H2,1-4H3/t17-,21-,27+/m1/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1353.056361 |
| Input SMILES | CCc1ccc(cc1)[C@H]1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)[C@@H](CC)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C27H31N3O2/c1-5-17(3)29-16-23(31)30-15-21(19-13-11-18(6-2)12-14-19)24-20-9-7-8-10-22(20)28-25(24)27(30,4)26(29)32/h7-14,17,21,28H,5-6,15-16H2,1-4H3/t17-,21-,27+/m1/s1 |
| Total Energy | -1353.028864 |
| Entropy | 2.987154D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1353.02792 |
| Standard InChI Key | InChIKey=CYCISJJEWYAGFQ-QHOOGPDPSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@H]2CN3C(=O)CN([C@H](C)CC)C(=O)[C@]3(C)C4=C2[C]5[CH][CH][CH][CH][C]5N4 |
| SMILES | CC[C@H]([N]1[C](=O)[C@]2(N(C(=O)C1)C[C@@H]([C]1=C2N[C]2[C]1[CH][CH][CH][CH]2)[C]1[CH][CH][C]([CH][CH]1)CC)C)C |
| Gibbs energy | -1353.116982 |
| Thermal correction to Energy | 0.602047 |
| Thermal correction to Enthalpy | 0.602991 |
| Thermal correction to Gibbs energy | 0.513929 |
