| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](c1ccccc1)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H](C#N)c4ccccc4 |
| Molar mass | 445.26035 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.32257 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.611476 |
| InChI | InChI=1/C27H33N4O2/c1-2-22(20-9-5-3-6-10-20)26(33)31-18-23(27(19-31)13-15-29-16-14-27)25(32)30-24(17-28)21-11-7-4-8-12-21/h3-12,22-24H,2,13-16,18-19,29H2,1H3,(H,30,32)/t22-,23+,24+/m1/s1/f/h30H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1408.415794 |
| Input SMILES | N#C[C@@H](c1ccccc1)NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)[C@@H](c1ccccc1)CC |
| Number of orbitals | 561 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C27H33N4O2/c1-2-22(20-9-5-3-6-10-20)26(33)31-18-23(27(19-31)13-15-29-16-14-27)25(32)30-24(17-28)21-11-7-4-8-12-21/h3-12,22-24H,2,13-16,18-19,29H2,1H3,(H,30,32)/t22-,23+,24+/m1/s1 |
| Total Energy | -1408.387388 |
| Entropy | 3.077545D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1408.386444 |
| Standard InChI Key | InChIKey=JSKSQNOZXRNCQZ-SGNDLWITSA-N |
| Final Isomeric SMILES | CC[C@H]([C]1[CH][CH][CH][CH][CH]1)C(=O)N2C[C@@H](C(=O)N[C@@H](C#N)[C]3[CH][CH][CH][CH][CH]3)C4(CC[NH2]CC4)C2 |
| SMILES | N#C[C@@H]([C]1[CH][CH][CH][CH][CH]1)NC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C@@H]([C]1[CH][CH][CH][CH][CH]1)CC |
| Gibbs energy | -1408.478201 |
| Thermal correction to Energy | 0.639882 |
| Thermal correction to Enthalpy | 0.640827 |
| Thermal correction to Gibbs energy | 0.549069 |
