| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)N1CCc2c(sc(c2C(=O)N)NC(=O)CCCS(=O)(=O)c3ccc(cc3)Cl)C1 |
| Molar mass | 513.07951 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.57888 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.477675 |
| InChI | InChI=1/C21H24ClN3O6S2/c1-2-31-21(28)25-10-9-15-16(12-25)32-20(18(15)19(23)27)24-17(26)4-3-11-33(29,30)14-7-5-13(22)6-8-14/h5-8H,2-4,9-12H2,1H3,(H2,23,27)(H,24,26)/f/h24H,23H2 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2675.762009 |
| Input SMILES | CCOC(=O)N1CCc2c(C1)sc(c2C(=O)N)NC(=O)CCCS(=O)(=O)c1ccc(cc1)Cl |
| Number of orbitals | 555 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C21H24ClN3O6S2/c1-2-31-21(28)25-10-9-15-16(12-25)32-20(18(15)19(23)27)24-17(26)4-3-11-33(29,30)14-7-5-13(22)6-8-14/h5-8H,2-4,9-12H2,1H3,(H2,23,27)(H,24,26) |
| Total Energy | -2675.731 |
| Entropy | 3.418045D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2675.730056 |
| Standard InChI Key | InChIKey=XIWIOHCDVIVRRO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)N1CCC2=C(C1)S[C](NC(=O)CCC[S](=O)(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)[C]2C(N)=O |
| SMILES | CCOC(=O)N1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC(=O)CCCS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2675.831965 |
| Thermal correction to Energy | 0.508683 |
| Thermal correction to Enthalpy | 0.509627 |
| Thermal correction to Gibbs energy | 0.407718 |
