| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)N3CCN(CC3)c4nc5c(cccc5s4)C(C)C |
| Molar mass | 526.20723 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97127 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.627946 |
| InChI | InChI=1/C27H34N4O3S2/c1-19(2)23-5-4-6-24-25(23)28-27(35-24)30-17-15-29(16-18-30)26(32)21-11-13-31(14-12-21)36(33,34)22-9-7-20(3)8-10-22/h4-10,19,21H,11-18H2,1-3H3 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2278.983676 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2C(C)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H34N4O3S2/c1-19(2)23-5-4-6-24-25(23)28-27(35-24)30-17-15-29(16-18-30)26(32)21-11-13-31(14-12-21)36(33,34)22-9-7-20(3)8-10-22/h4-10,19,21H,11-18H2,1-3H3 |
| Total Energy | -2278.951542 |
| Entropy | 3.494047D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2278.950598 |
| Standard InChI Key | InChIKey=OCKHGOXLHGJHNZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N2CCC(CC2)C(=O)N3CCN(CC3)C4=N[C]5[C]([CH][CH][CH][C]5C(C)C)S4 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CC[C@H](CC1)C(=O)N1CCN(CC1)C1=N[C]2[C]([CH][CH][CH][C]2C(C)C)S1 |
| Gibbs energy | -2279.054773 |
| Thermal correction to Energy | 0.660079 |
| Thermal correction to Enthalpy | 0.661023 |
| Thermal correction to Gibbs energy | 0.556848 |
