| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@H](C)C(C)C |
| Molar mass | 386.28075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.36039 |
| Number of basis functions | 492 |
| Zero Point Vibrational Energy | 0.614263 |
| InChI | InChI=1/C23H36N3O2/c1-15(2)18(5)25-21(27)20-13-26(14-23(20)8-10-24-11-9-23)22(28)19-7-6-16(3)17(4)12-19/h6-7,12,15,18,20H,8-11,13-14,24H2,1-5H3,(H,25,27)/t18-,20+/m1/s1/f/h25H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1204.244101 |
| Input SMILES | CC([C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1)C)C)C)C |
| Number of orbitals | 492 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C23H36N3O2/c1-15(2)18(5)25-21(27)20-13-26(14-23(20)8-10-24-11-9-23)22(28)19-7-6-16(3)17(4)12-19/h6-7,12,15,18,20H,8-11,13-14,24H2,1-5H3,(H,25,27)/t18-,20+/m1/s1 |
| Total Energy | -1204.217034 |
| Entropy | 2.942009D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1204.21609 |
| Standard InChI Key | InChIKey=JAUCBXQWSMOGBR-QUCCMNQESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)C(=O)N2C[C@@H](C(=O)N[C@H](C)C(C)C)C3(CC[NH2]CC3)C2 |
| SMILES | CC([C@H]([NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]([C]([CH]1)C)C)C)C |
| Gibbs energy | -1204.303806 |
| Thermal correction to Energy | 0.64133 |
| Thermal correction to Enthalpy | 0.642274 |
| Thermal correction to Gibbs energy | 0.554557 |
