| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCC[C@@H]1CN(Cc2cc3ccc(cc3[nH]c2=O)C)C(=S)Nc4ccc(cc4C)C |
| Molar mass | 463.25316 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96691 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.629501 |
| InChI | InChI=1/C27H36N4OS/c1-5-30-12-6-7-23(30)17-31(27(33)29-24-11-9-18(2)13-20(24)4)16-22-15-21-10-8-19(3)14-25(21)28-26(22)32/h8-11,13-15,23,29-30,33H,5-7,12,16-17H2,1-4H3,(H,28,32)/t23-/m1/s1/f/h28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1732.235737 |
| Input SMILES | CC[NH+]1CCC[C@@H]1CN(C(=S)Nc1ccc(cc1C)C)Cc1cc2ccc(cc2[nH]c1=O)C |
| Number of orbitals | 569 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C27H36N4OS/c1-5-30-12-6-7-23(30)17-31(27(33)29-24-11-9-18(2)13-20(24)4)16-22-15-21-10-8-19(3)14-25(21)28-26(22)32/h8-11,13-15,23,29-30,33H,5-7,12,16-17H2,1-4H3,(H,28,32)/t23-/m1/s1 |
| Total Energy | -1732.205336 |
| Entropy | 3.234848D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1732.204392 |
| Standard InChI Key | InChIKey=GJYZTZVUDQMDQH-HSZRJFAPSA-N |
| Final Isomeric SMILES | CC[NH]1CCC[C@@H]1CN(CC2=C[C]3[CH][CH][C](C)[CH][C]3N[C]2[O])[C](S)N[C]4[CH][CH][C](C)[CH][C]4C |
| SMILES | CC[NH]1CCC[C@@H]1CN([C]([NH][C]1[CH][CH][C]([CH][C]1C)C)S)C[C]1=[CH][C]2[CH][CH][C]([CH][C]2N[C]1[O])C |
| Gibbs energy | -1732.300839 |
| Thermal correction to Energy | 0.659901 |
| Thermal correction to Enthalpy | 0.660845 |
| Thermal correction to Gibbs energy | 0.564398 |
