| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CCCC(C)(C)O)NC(=O)[C@@H]1CN(CC12CC[NH2+]CC2)C(=O)CCCc3ccccc3 |
| Molar mass | 458.33827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62705 |
| Number of basis functions | 583 |
| Zero Point Vibrational Energy | 0.742036 |
| InChI | InChI=1/C27H44N3O3/c1-21(9-8-14-26(2,3)33)29-25(32)23-19-30(20-27(23)15-17-28-18-16-27)24(31)13-7-12-22-10-5-4-6-11-22/h4-6,10-11,21,23,33H,7-9,12-20,28H2,1-3H3,(H,29,32)/t21-,23-/m0/s1/f/h29H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1435.112196 |
| Input SMILES | C[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)CCCc1ccccc1)CCCC(O)(C)C |
| Number of orbitals | 583 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C27H44N3O3/c1-21(9-8-14-26(2,3)33)29-25(32)23-19-30(20-27(23)15-17-28-18-16-27)24(31)13-7-12-22-10-5-4-6-11-22/h4-6,10-11,21,23,33H,7-9,12-20,28H2,1-3H3,(H,29,32)/t21-,23-/m0/s1 |
| Total Energy | -1435.079194 |
| Entropy | 3.543183D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1435.078249 |
| Standard InChI Key | InChIKey=SKKZRJYCBJFHJY-GMAHTHKFSA-N |
| Final Isomeric SMILES | C[C@@H](CCCC(C)(C)O)NC(=O)[C@@H]1CN(CC12CC[NH2]CC2)C(=O)CCC[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C(N1C[C@H](C2(C1)CC[NH2]CC2)[C]([NH][C@H](CCCC(O)(C)C)C)=O)CCC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1435.183889 |
| Thermal correction to Energy | 0.775039 |
| Thermal correction to Enthalpy | 0.775983 |
| Thermal correction to Gibbs energy | 0.670343 |
