| 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)c4ccccc4 |
| Molar mass | 434.28075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.03875 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.642115 |
| InChI | InChI=1/C27H36N3O2/c1-3-23(22-12-8-5-9-13-22)26(32)30-18-24(27(19-30)14-16-28-17-15-27)25(31)29-20(2)21-10-6-4-7-11-21/h4-13,20,23-24H,3,14-19,28H2,1-2H3,(H,29,31)/t20-,23-,24-/m0/s1/f/h29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1355.68504 |
| Input SMILES | CC[C@H](C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H](c1ccccc1)C)c1ccccc1 |
| Number of orbitals | 552 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C27H36N3O2/c1-3-23(22-12-8-5-9-13-22)26(32)30-18-24(27(19-30)14-16-28-17-15-27)25(31)29-20(2)21-10-6-4-7-11-21/h4-13,20,23-24H,3,14-19,28H2,1-2H3,(H,29,31)/t20-,23-,24-/m0/s1 |
| Total Energy | -1355.65663 |
| Entropy | 3.097367D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1355.655686 |
| Standard InChI Key | InChIKey=QCUYUDOSXDDNJI-OYDLWJJNSA-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)[C]3[CH][CH][CH][CH][CH]3)C4(CC[NH2]CC4)C2 |
| SMILES | CC[C@H](C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)[C]([NH][C@H]([C]1[CH][CH][CH][CH][CH]1)C)=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1355.748034 |
| Thermal correction to Energy | 0.670525 |
| Thermal correction to Enthalpy | 0.671469 |
| Thermal correction to Gibbs energy | 0.57912 |
