| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn\1c2ccc(cc2s/c1=N\C(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4)S(=O)(=O)N |
| Molar mass | 520.18479 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.20803 |
| Number of basis functions | 579 |
| Zero Point Vibrational Energy | 0.629928 |
| InChI | InChI=1/C21H36N4O5S3/c1-2-11-25-18-10-9-17(32(22,27)28)14-19(18)31-21(25)23-20(26)15-5-7-16(8-6-15)33(29,30)24-12-3-4-13-24/h15-19H,2-14H2,1H3,(H2,22,27,28)/t15-,16-,17-,18+,19+/m0/s1/f/h22H2 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2600.102978 |
| Input SMILES | CCCn1/c(=N/C(=O)c2ccc(cc2)S(=O)(=O)N2CCCC2)/sc2c1ccc(c2)S(=O)(=O)N |
| Number of orbitals | 579 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C21H36N4O5S3/c1-2-11-25-18-10-9-17(32(22,27)28)14-19(18)31-21(25)23-20(26)15-5-7-16(8-6-15)33(29,30)24-12-3-4-13-24/h15-19H,2-14H2,1H3,(H2,22,27,28)/t15-,16-,17-,18+,19+/m0/s1 |
| Total Energy | -2600.071264 |
| Entropy | 3.383431D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2600.07032 |
| Standard InChI Key | InChIKey=SDIBZOKPHZYDPI-LTFXXXRZSA-N |
| Final Isomeric SMILES | CCCN1[C]([N]C(=O)[C@@H]2CC[C@H](CC2)[S]([O])(=O)N3CCCC3)S[C@@H]4C[C@H](CC[C@@H]14)[S](N)(=O)=O |
| SMILES | CCC[N]1[C]([N]C(=O)[C@@H]2CC[C@H](CC2)[S@@]([O])(=O)N2CCCC2)S[C@H]2[C@H]1CC[C@@H](C2)S(=O)(=O)N |
| Gibbs energy | -2600.171197 |
| Thermal correction to Energy | 0.661642 |
| Thermal correction to Enthalpy | 0.662586 |
| Thermal correction to Gibbs energy | 0.561708 |
