| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/2\CCC[C@@H]3C2=NN([C@@H]3c4ccccc4)C(=O)C[NH+]5CCNC(=O)C5 |
| Molar mass | 429.22905 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33181 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.556967 |
| InChI | InChI=1/C26H29N4O2/c31-23-17-29(15-14-27-23)18-24(32)30-26(20-10-5-2-6-11-20)22-13-7-12-21(25(22)28-30)16-19-8-3-1-4-9-19/h1-6,8-11,16,22,26,29H,7,12-15,17-18H2,(H,27,31)/b21-16+/t22-,26-/m1/s1/f/h27H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1368.231271 |
| Input SMILES | O=C1NCC[NH+](C1)CC(=O)N1N=C2[C@H]([C@H]1c1ccccc1)CCC/C/2=C\c1ccccc1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C26H29N4O2/c31-23-17-29(15-14-27-23)18-24(32)30-26(20-10-5-2-6-11-20)22-13-7-12-21(25(22)28-30)16-19-8-3-1-4-9-19/h1-6,8-11,16,22,26,29H,7,12-15,17-18H2,(H,27,31)/b21-16+/t22-,26-/m1/s1 |
| Total Energy | -1368.205665 |
| Entropy | 2.893309D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1368.204721 |
| Standard InChI Key | InChIKey=WDCAONYBFYJFCP-NDJMJRFOSA-N |
| Final Isomeric SMILES | O=C1C[NH](CCN1)CC(=O)N2N=C\3[C@@H](CCCC3=C\[C]4[CH][CH][CH][CH][CH]4)[C@H]2[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C1NCC[NH](C1)C[C]([N]1N=C2[C@H]([C@H]1[C]1[CH][CH][CH][CH][CH]1)CCC/C/2=C\[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -1368.290985 |
| Thermal correction to Energy | 0.582573 |
| Thermal correction to Enthalpy | 0.583517 |
| Thermal correction to Gibbs energy | 0.497253 |
