| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)N[C@@H]2/C(=N/S(=O)(=O)c3ccc(cc3)OC)/[NH+]=c4ccccc4=[NH+]2 |
| Molar mass | 450.17256 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.84413 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.506159 |
| InChI | InChI=1/C24H26N4O3S/c1-16(2)17-8-10-18(11-9-17)25-23-24(27-22-7-5-4-6-21(22)26-23)28-32(29,30)20-14-12-19(31-3)13-15-20/h4-16,23,25-26H,1-3H3,(H,27,28,29,30)/t23-/m0/s1/f/h27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1762.671919 |
| Input SMILES | COc1ccc(cc1)S(=O)(=O)/N=C/1\[NH+]=c2ccccc2=[NH+][C@@H]1Nc1ccc(cc1)C(C)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C24H26N4O3S/c1-16(2)17-8-10-18(11-9-17)25-23-24(27-22-7-5-4-6-21(22)26-23)28-32(29,30)20-14-12-19(31-3)13-15-20/h4-16,23,25-26H,1-3H3,(H,27,28,29,30)/t23-/m0/s1 |
| Total Energy | -1762.644246 |
| Entropy | 3.071575D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1762.643302 |
| Standard InChI Key | InChIKey=QDJTUFNZBSLSJA-QHCPKHFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)N=C2N[C]3C=CC=C[C]3N[C@@H]2N[C]4[CH][CH][C]([CH][CH]4)C(C)C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)/N=C/1\[NH][C]2[CH]=CC=[CH][C]2[NH][C@@H]1[NH][C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -1762.734881 |
| Thermal correction to Energy | 0.533831 |
| Thermal correction to Enthalpy | 0.534775 |
| Thermal correction to Gibbs energy | 0.443197 |
