| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c[nH+]c([nH]1)CCNC(=O)C[C@H]2C(=O)NCCN2CC(c3ccccc3)c4ccccc4 |
| Molar mass | 446.2556 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7095 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.597905 |
| InChI | InChI=1/C26H32N5O2/c1-19-17-29-24(30-19)12-13-27-25(32)16-23-26(33)28-14-15-31(23)18-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,17,22-23,29-30H,12-16,18H2,1H3,(H,27,32)(H,28,33)/t23-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1424.456027 |
| Input SMILES | O=C(C[C@@H]1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCc1[nH+]cc([nH]1)C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C26H32N5O2/c1-19-17-29-24(30-19)12-13-27-25(32)16-23-26(33)28-14-15-31(23)18-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,17,22-23,29-30H,12-16,18H2,1H3,(H,27,32)(H,28,33)/t23-/m0/s1 |
| Total Energy | -1424.427751 |
| Entropy | 3.143015D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1424.426807 |
| Standard InChI Key | InChIKey=HNNODGWJSPXIHW-QHCPKHFHSA-N |
| Final Isomeric SMILES | CC1=CN[C](CCN[C]([O])C[C@@H]2N(CCNC2=O)CC([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4)N1 |
| SMILES | [O][C](C[C@@H]1N(CC[NH][C]1=O)CC([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)NCC[C]1[NH]C=C([NH]1)C |
| Gibbs energy | -1424.520516 |
| Thermal correction to Energy | 0.626181 |
| Thermal correction to Enthalpy | 0.627125 |
| Thermal correction to Gibbs energy | 0.533416 |
