| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)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 | 8.77696 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.648136 |
| InChI | InChI=1/C29H36N4O3/c1-16(2)13-23(27(34)30-15-17(3)4)32-28(35)24-14-21-18-9-7-8-12-22(18)31-25(21)26-19-10-5-6-11-20(19)29(36)33(24)26/h5-12,16-17,22-26,31H,13-15H2,1-4H3,(H,30,34)(H,32,35)/t22-,23+,24+,25-,26+/m1/s1/f/h30,32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1560.169468 |
| Input SMILES | CC(CNC(=O)[C@@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H]2N1C(=O)c1c2cccc1)CC(C)C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C29H36N4O3/c1-16(2)13-23(27(34)30-15-17(3)4)32-28(35)24-14-21-18-9-7-8-12-22(18)31-25(21)26-19-10-5-6-11-20(19)29(36)33(24)26/h5-12,16-17,22-26,31H,13-15H2,1-4H3,(H,30,34)(H,32,35)/t22-,23+,24+,25-,26+/m1/s1 |
| Total Energy | -1560.137642 |
| Entropy | 3.358712D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1560.136698 |
| Standard InChI Key | InChIKey=YGDMJHSMOQXGFH-CAKRBILKSA-N |
| Final Isomeric SMILES | CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC2=C3C=CC=C[C@H]3N[C@H]2[C@H]4N1C(=O)c5ccccc45 |
| SMILES | CC(CNC(=O)[C@@H](NC(=O)[C@@H]1CC2=C3C=CC=C[C@H]3N[C@H]2[C@H]2N1C(=O)c1c2cccc1)CC(C)C)C |
| Gibbs energy | -1560.236838 |
| Thermal correction to Energy | 0.679962 |
| Thermal correction to Enthalpy | 0.680907 |
| Thermal correction to Gibbs energy | 0.580766 |
