| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)C1CCC2(CC1)C(=O)N(C(=O)N2)CC(=O)NCCC[NH+](C)Cc3ccccc3 |
| Molar mass | 457.31787 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.49618 |
| Number of basis functions | 577 |
| Zero Point Vibrational Energy | 0.705864 |
| InChI | InChI=1/C26H41N4O3/c1-5-25(2,3)21-12-14-26(15-13-21)23(32)30(24(33)28-26)19-22(31)27-16-9-17-29(4)18-20-10-7-6-8-11-20/h6-8,10-11,21,29H,5,9,12-19H2,1-4H3,(H,27,31)(H,28,33)/t21-,26+/f/h27-28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1450.020823 |
| Input SMILES | CCC(C1CCC2(CC1)NC(=O)N(C2=O)CC(=O)NCCC[NH+](Cc1ccccc1)C)(C)C |
| Number of orbitals | 577 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C26H41N4O3/c1-5-25(2,3)21-12-14-26(15-13-21)23(32)30(24(33)28-26)19-22(31)27-16-9-17-29(4)18-20-10-7-6-8-11-20/h6-8,10-11,21,29H,5,9,12-19H2,1-4H3,(H,27,31)(H,28,33)/t21-,26+ |
| Total Energy | -1449.988745 |
| Entropy | 3.431897D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1449.9878 |
| Standard InChI Key | InChIKey=QMKZISJDCZYCBL-PGCGBBBBSA-N |
| Final Isomeric SMILES | CCC(C)(C)[C@@H]1CC[C@@]2(CC1)NC(=O)N(CC(=O)NCCC[NH](C)C[C]3[CH][CH][CH][CH][CH]3)C2=O |
| SMILES | CCC([C@@H]1CC[C@@]2(CC1)NC(=O)N(C2=O)CC(=O)NCCC[NH](C[C]1[CH][CH][CH][CH][CH]1)C)(C)C |
| Gibbs energy | -1450.090122 |
| Thermal correction to Energy | 0.737943 |
| Thermal correction to Enthalpy | 0.738887 |
| Thermal correction to Gibbs energy | 0.636566 |
