| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCC[n+]1c(csc1Nc2ccc(cc2)OC)c3ccc(cc3)S(=O)(=O)N4CCCCCC4 |
| Molar mass | 528.23546 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24338 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.675802 |
| InChI | InChI=1/C28H39N3O3S2/c1-3-4-5-10-21-31-27(22-35-28(31)29-24-13-15-25(34-2)16-14-24)23-11-17-26(18-12-23)36(32,33)30-19-8-6-7-9-20-30/h11-18,22,28-29H,3-10,19-21H2,1-2H3/t28-/m1/s1 |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2264.445685 |
| Input SMILES | CCCCCC[n+]1c(scc1c1ccc(cc1)S(=O)(=O)N1CCCCCC1)Nc1ccc(cc1)OC |
| Number of orbitals | 624 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C28H39N3O3S2/c1-3-4-5-10-21-31-27(22-35-28(31)29-24-13-15-25(34-2)16-14-24)23-11-17-26(18-12-23)36(32,33)30-19-8-6-7-9-20-30/h11-18,22,28-29H,3-10,19-21H2,1-2H3/t28-/m1/s1 |
| Total Energy | -2264.41154 |
| Entropy | 3.662754D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2264.410596 |
| Standard InChI Key | InChIKey=UIFPRSSVGBNEQN-MUUNZHRXSA-N |
| Final Isomeric SMILES | CCCCCCN1[C@@H](Nc2ccc(OC)cc2)SC=C1c3ccc(cc3)[S](=O)(=O)N4CCCCCC4 |
| SMILES | CCCCCCN1[C@H](SC=C1c1ccc(cc1)S(=O)(=O)N1CCCCCC1)Nc1ccc(cc1)OC |
| Gibbs energy | -2264.519801 |
| Thermal correction to Energy | 0.709947 |
| Thermal correction to Enthalpy | 0.710891 |
| Thermal correction to Gibbs energy | 0.601685 |
