| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)[C@@H](C(=O)NCC(C)C)NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@@H]4N1C(=O)c5c4cccc5 |
| Molar mass | 487.27092 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.05234 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.648847 |
| InChI | InChI=1/C29H35N4O3/c1-5-17(4)24(28(35)30-15-16(2)3)32-27(34)23-14-21-18-10-8-9-13-22(18)31-25(21)26-19-11-6-7-12-20(19)29(36)33(23)26/h6-13,16-17,23-26,31H,5,14-15H2,1-4H3,(H,30,35)(H,32,34)/t17-,23-,24-,25-,26+/m0/s1/f/h30,32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1560.186714 |
| Input SMILES | CC[C@@H]([C@@H](C(=O)NCC(C)C)NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@@H]2N1C(=O)c1c2cccc1)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C29H35N4O3/c1-5-17(4)24(28(35)30-15-16(2)3)32-27(34)23-14-21-18-10-8-9-13-22(18)31-25(21)26-19-11-6-7-12-20(19)29(36)33(23)26/h6-13,16-17,23-26,31H,5,14-15H2,1-4H3,(H,30,35)(H,32,34)/t17-,23-,24-,25-,26+/m0/s1 |
| Total Energy | -1560.154961 |
| Entropy | 3.310817D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1560.154017 |
| Standard InChI Key | InChIKey=TUYRJVBWOPVSHM-QBYJLNLHSA-N |
| Final Isomeric SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H]1CC2=C3C=CC=C[C]3N[C@@H]2[C@H]4[C]5[CH][CH][CH][CH][C]5C(=O)N14)C(=O)NCC(C)C |
| SMILES | CC[C@@H]([C@@H]([C]([NH]CC(C)C)=O)NC(=O)[C@@H]1CC2=[C]3[CH]=[CH][CH]=[CH][C]3[NH][C@@H]2[C@@H]2N1C(=O)[C]1[C]2[CH][CH][CH][CH]1)C |
| Gibbs energy | -1560.252729 |
| Thermal correction to Energy | 0.680601 |
| Thermal correction to Enthalpy | 0.681545 |
| Thermal correction to Gibbs energy | 0.582833 |
