| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2c1nc(s2)N(Cc3ccco3)C(=O)c4ccc(cc4)S(=O)(=O)N(C)C5CCCCC5 |
| Molar mass | 523.15995 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58269 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.564025 |
| InChI | InChI=1/C27H29N3O4S2/c1-19-8-6-12-24-25(19)28-27(35-24)30(18-22-11-7-17-34-22)26(31)20-13-15-23(16-14-20)36(32,33)29(2)21-9-4-3-5-10-21/h6-8,11-17,21H,3-5,9-10,18H2,1-2H3 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2296.505326 |
| Input SMILES | O=C(N(c1sc2c(n1)c(C)ccc2)Cc1ccco1)c1ccc(cc1)S(=O)(=O)N(C1CCCCC1)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C27H29N3O4S2/c1-19-8-6-12-24-25(19)28-27(35-24)30(18-22-11-7-17-34-22)26(31)20-13-15-23(16-14-20)36(32,33)29(2)21-9-4-3-5-10-21/h6-8,11-17,21H,3-5,9-10,18H2,1-2H3 |
| Total Energy | -2296.474393 |
| Entropy | 3.360322D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2296.473449 |
| Standard InChI Key | InChIKey=QRASDKCBNOWDMY-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]2SC(=N[C]12)N(Cc3occc3)C(=O)[C]4[CH][CH][C]([CH][CH]4)[S](=O)(=O)N(C)C5CCCCC5 |
| SMILES | CN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)N(C1=N[C]2[C]([CH][CH][CH][C]2C)S1)CC1=[CH][CH]=CO1)C1CCCCC1 |
| Gibbs energy | -2296.573637 |
| Thermal correction to Energy | 0.594958 |
| Thermal correction to Enthalpy | 0.595902 |
| Thermal correction to Gibbs energy | 0.495715 |
