| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)NC(=S)N/N=C/2\c3cc(ccc3N(C2=O)CC=C)S(=O)(=O)N4CCC(CC4)C |
| Molar mass | 525.18683 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.41996 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.587596 |
| InChI | InChI=1/C26H33N5O3S2/c1-4-14-31-23-11-10-21(36(33,34)30-15-12-18(3)13-16-30)17-22(23)24(25(31)32)28-29-26(35)27-20-8-6-19(5-2)7-9-20/h4,6-11,17-18,26-27,29,35H,1,5,12-16H2,2-3H3/b28-24+/t26-/m0/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2293.805149 |
| Input SMILES | C=CCN1C(=O)/C(=N/NC(=S)Nc2ccc(cc2)CC)/c2c1ccc(c2)S(=O)(=O)N1CCC(CC1)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H33N5O3S2/c1-4-14-31-23-11-10-21(36(33,34)30-15-12-18(3)13-16-30)17-22(23)24(25(31)32)28-29-26(35)27-20-8-6-19(5-2)7-9-20/h4,6-11,17-18,26-27,29,35H,1,5,12-16H2,2-3H3/b28-24+/t26-/m0/s1 |
| Total Energy | -2293.772375 |
| Entropy | 3.530941D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2293.771431 |
| Standard InChI Key | InChIKey=MTMALSZFQSSMHI-GNTGNPKTSA-N |
| Final Isomeric SMILES | CCc1ccc(N[C@H](S)N/N=C2/C(=O)N(CC=C)c3ccc(cc23)[S](=O)(=O)N4CC[C@@H](C)CC4)cc1 |
| SMILES | C=CCN1C(=O)/C(=N/N[C@H](Nc2ccc(cc2)CC)S)/c2c1ccc(c2)S(=O)(=O)N1CC[C@H](CC1)C |
| Gibbs energy | -2293.876706 |
| Thermal correction to Energy | 0.62037 |
| Thermal correction to Enthalpy | 0.621314 |
| Thermal correction to Gibbs energy | 0.516039 |
