| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)CCc4ccccc4 |
| Molar mass | 434.28075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89426 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.640548 |
| InChI | InChI=1/C27H36N3O2/c1-20-8-10-23(21(2)16-20)17-29-26(32)24-18-30(19-27(24)12-14-28-15-13-27)25(31)11-9-22-6-4-3-5-7-22/h3-8,10,16,24H,9,11-15,17-19,28H2,1-2H3,(H,29,32)/t24-/m0/s1/f/h29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1355.698822 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)CCc1ccccc1)NCc1ccc(cc1C)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C27H36N3O2/c1-20-8-10-23(21(2)16-20)17-29-26(32)24-18-30(19-27(24)12-14-28-15-13-27)25(31)11-9-22-6-4-3-5-7-22/h3-8,10,16,24H,9,11-15,17-19,28H2,1-2H3,(H,29,32)/t24-/m0/s1 |
| Total Energy | -1355.669517 |
| Entropy | 3.255844D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1355.668572 |
| Standard InChI Key | InChIKey=PTBMWAUVFYXMTQ-DEOSSOPVSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](CNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)CC[C]4[CH][CH][CH][CH][CH]4)[C](C)[CH]1 |
| SMILES | O=C(N1C[C@H](C2(C1)CC[NH2]CC2)[C]([NH]C[C]1[CH][CH][C]([CH][C]1C)C)=O)CC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1355.765645 |
| Thermal correction to Energy | 0.669854 |
| Thermal correction to Enthalpy | 0.670798 |
| Thermal correction to Gibbs energy | 0.573725 |
