| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CCCCC1)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCc4ccc(cc4)N5CC[NH+](CC5)C |
| Molar mass | 497.37298 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.36312 |
| Number of basis functions | 634 |
| Zero Point Vibrational Energy | 0.810408 |
| InChI | InChI=1/C29H47N5O2/c1-28(10-4-3-5-11-28)27(36)34-21-25(29(22-34)12-14-30-15-13-29)26(35)31-20-23-6-8-24(9-7-23)33-18-16-32(2)17-19-33/h6-9,25,32H,3-5,10-22,30H2,1-2H3,(H,31,35)/t25-/m0/s1/f/h31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1546.28936 |
| Input SMILES | C[NH+]1CCN(CC1)c1ccc(cc1)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)C1(C)CCCCC1 |
| Number of orbitals | 634 |
| Number of virtual orbitals | 499 |
| Standard InChI | InChI=1S/C29H47N5O2/c1-28(10-4-3-5-11-28)27(36)34-21-25(29(22-34)12-14-30-15-13-29)26(35)31-20-23-6-8-24(9-7-23)33-18-16-32(2)17-19-33/h6-9,25,32H,3-5,10-22,30H2,1-2H3,(H,31,35)/t25-/m0/s1 |
| Total Energy | -1546.257218 |
| Entropy | 3.400704D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1546.256274 |
| Standard InChI Key | InChIKey=QNYYGTBZZNSDAD-VWLOTQADSA-N |
| Final Isomeric SMILES | C[NH]1CCN(CC1)c2ccc(CNC(=O)[C@@H]3CN(CC34CC[NH2]CC4)C(=O)C5(C)CCCCC5)cc2 |
| SMILES | C[NH]1CCN(CC1)c1ccc(cc1)CNC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)C1(C)CCCCC1 |
| Gibbs energy | -1546.357666 |
| Thermal correction to Energy | 0.84255 |
| Thermal correction to Enthalpy | 0.843494 |
| Thermal correction to Gibbs energy | 0.742102 |
