| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCCNc4ccccc4 |
| Molar mass | 435.276 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.86214 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.629245 |
| InChI | InChI=1/C26H35N4O2/c1-19-8-9-22(20(2)16-19)25(32)30-17-23(26(18-30)10-12-27-13-11-26)24(31)29-15-14-28-21-6-4-3-5-7-21/h3-9,16,23,28H,10-15,17-18,27H2,1-2H3,(H,29,31)/t23-/m0/s1/f/h29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1371.685089 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(cc1C)C)NCCNc1ccccc1 |
| Number of orbitals | 550 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C26H35N4O2/c1-19-8-9-22(20(2)16-19)25(32)30-17-23(26(18-30)10-12-27-13-11-26)24(31)29-15-14-28-21-6-4-3-5-7-21/h3-9,16,23,28H,10-15,17-18,27H2,1-2H3,(H,29,31)/t23-/m0/s1 |
| Total Energy | -1371.656222 |
| Entropy | 3.205836D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1371.655278 |
| Standard InChI Key | InChIKey=IIKZPCVESMDPDT-QHCPKHFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)C(=O)N2C[C@@H](C(=O)NCCN[C]3[CH][CH][CH][CH][CH]3)C4(CC[NH2]CC4)C2 |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]([CH][C]1C)C)NCCN[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1371.75086 |
| Thermal correction to Energy | 0.658113 |
| Thermal correction to Enthalpy | 0.659057 |
| Thermal correction to Gibbs energy | 0.563475 |
