| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1ccccc1)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NCC[NH+](C(C)C)C(C)C |
| Molar mass | 458.36208 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24284 |
| Number of basis functions | 587 |
| Zero Point Vibrational Energy | 0.772772 |
| InChI | InChI=1/C27H46N4O2/c1-6-23(22-10-8-7-9-11-22)26(33)30-18-24(27(19-30)12-14-28-15-13-27)25(32)29-16-17-31(20(2)3)21(4)5/h7-11,20-21,23-24,31H,6,12-19,28H2,1-5H3,(H,29,32)/t23-,24+/m0/s1/f/h29H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1415.54789 |
| Input SMILES | CC[C@H](C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCC[NH+](C(C)C)C(C)C)c1ccccc1 |
| Number of orbitals | 587 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C27H46N4O2/c1-6-23(22-10-8-7-9-11-22)26(33)30-18-24(27(19-30)12-14-28-15-13-27)25(32)29-16-17-31(20(2)3)21(4)5/h7-11,20-21,23-24,31H,6,12-19,28H2,1-5H3,(H,29,32)/t23-,24+/m0/s1 |
| Total Energy | -1415.51511 |
| Entropy | 3.389133D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1415.514166 |
| Standard InChI Key | InChIKey=FOVUVLCHKZKNRY-BJKOFHAPSA-N |
| Final Isomeric SMILES | CC[C@@H]([C]1[CH][CH][CH][CH][CH]1)C(=O)N2C[C@H](C(=O)NCC[NH](C(C)C)C(C)C)C3(CC[NH2]CC3)C2 |
| SMILES | CC[C@H](C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NCC[NH](C(C)C)C(C)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1415.615213 |
| Thermal correction to Energy | 0.805552 |
| Thermal correction to Enthalpy | 0.806496 |
| Thermal correction to Gibbs energy | 0.705449 |
