| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(nc1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C5CCCCCC5=N[C@@H]4C=C3 |
| Molar mass | 466.20386 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10215 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.565784 |
| InChI | InChI=1/C25H30N4O3S/c1-17-7-10-24(26-16-17)28-25(30)18-11-13-29(14-12-18)33(31,32)19-8-9-23-21(15-19)20-5-3-2-4-6-22(20)27-23/h7-10,15-16,18,23H,2-6,11-14H2,1H3,(H,26,28,30)/t23-/m1/s1/f/h28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1803.426914 |
| Input SMILES | Cc1ccc(nc1)NC(=O)C1CCN(CC1)S(=O)(=O)C1=CC2=C3CCCCCC3=N[C@@H]2C=C1 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C25H30N4O3S/c1-17-7-10-24(26-16-17)28-25(30)18-11-13-29(14-12-18)33(31,32)19-8-9-23-21(15-19)20-5-3-2-4-6-22(20)27-23/h7-10,15-16,18,23H,2-6,11-14H2,1H3,(H,26,28,30)/t23-/m1/s1 |
| Total Energy | -1803.399154 |
| Entropy | 3.092202D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1803.39821 |
| Standard InChI Key | InChIKey=XASBFDQEPVUAOL-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([N][CH]1)NC(=O)[C@@H]2CCN(CC2)[S](=O)(=O)C3=CC4=C5CCCCCC5=N[C@@H]4C=C3 |
| SMILES | C[C]1[CH][CH][C]([N][CH]1)NC(=O)[C@@H]1CCN(CC1)S(=O)(=O)C1=CC2=C3CCCCCC3=N[C@@H]2C=C1 |
| Gibbs energy | -1803.490404 |
| Thermal correction to Energy | 0.593545 |
| Thermal correction to Enthalpy | 0.594489 |
| Thermal correction to Gibbs energy | 0.502295 |
