| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1ccccc1)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NCc4ccccc4Cl |
| Molar mass | 454.22613 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7125 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.602653 |
| InChI | InChI=1/C26H33ClN3O2/c1-2-21(19-8-4-3-5-9-19)25(32)30-17-22(26(18-30)12-14-28-15-13-26)24(31)29-16-20-10-6-7-11-23(20)27/h3-11,21-22H,2,12-18,28H2,1H3,(H,29,31)/t21-,22+/m0/s1/f/h29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1775.595837 |
| Input SMILES | CC[C@H](C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1ccccc1Cl)c1ccccc1 |
| Number of orbitals | 550 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H33ClN3O2/c1-2-21(19-8-4-3-5-9-19)25(32)30-17-22(26(18-30)12-14-28-15-13-26)24(31)29-16-20-10-6-7-11-23(20)27/h3-11,21-22H,2,12-18,28H2,1H3,(H,29,31)/t21-,22+/m0/s1 |
| Total Energy | -1775.567832 |
| Entropy | 3.068019D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1775.566888 |
| Standard InChI Key | InChIKey=UCPBBVNIBPLNRI-FCHUYYIVSA-N |
| Final Isomeric SMILES | CC[C@@H]([C]1[CH][CH][CH][CH][CH]1)C(=O)N2C[C@H](C(=O)NC[C]3[CH][CH][CH][CH][C]3Cl)C4(CC[NH2]CC4)C2 |
| SMILES | CC[C@H](C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)[C]([NH]C[C]1[CH][CH][CH][CH][C]1Cl)=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1775.658361 |
| Thermal correction to Energy | 0.630658 |
| Thermal correction to Enthalpy | 0.631602 |
| Thermal correction to Gibbs energy | 0.540129 |
