| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2nnc(n2CCC(=O)[O-])SCC(=O)c3cc(sc3Cl)Cl |
| Molar mass | 453.98537 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.02213 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.318351 |
| InChI | InChI=1/C18H14Cl2N3O3S2/c1-10-2-4-11(5-3-10)17-21-22-18(23(17)7-6-15(25)26)27-9-13(24)12-8-14(19)28-16(12)20/h2-5,8H,6-7,9H2,1H3 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -2791.383699 |
| Input SMILES | [O-]C(=O)CCn1c(SCC(=O)c2cc(sc2Cl)Cl)nnc1c1ccc(cc1)C |
| Number of orbitals | 464 |
| Number of virtual orbitals | 347 |
| Standard InChI | InChI=1S/C18H14Cl2N3O3S2/c1-10-2-4-11(5-3-10)17-21-22-18(23(17)7-6-15(25)26)27-9-13(24)12-8-14(19)28-16(12)20/h2-5,8H,6-7,9H2,1H3 |
| Total Energy | -2791.358133 |
| Entropy | 3.009123D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2791.357189 |
| Standard InChI Key | InChIKey=XLWWBOMVWYEAGF-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C]2[N][N][C](SCC(=O)c3cc(Cl)sc3Cl)N2CCC([O])=O |
| SMILES | O=[C]([O])CC[N]1[C]([N][N][C]1[C]1[CH][CH][C]([CH][CH]1)C)SCC(=O)[C]1[CH]=C(SC=1Cl)Cl |
| Gibbs energy | -2791.446906 |
| Thermal correction to Energy | 0.343918 |
| Thermal correction to Enthalpy | 0.344862 |
| Thermal correction to Gibbs energy | 0.255145 |
