| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(nnc1SCC(=O)Nc2cc(ccc2Cl)C(=O)[O-])c3ccc(cc3)Cl |
| Molar mass | 435.00854 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.47493 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.310961 |
| InChI | InChI=1/C18H13Cl2N4O3S/c1-24-16(10-2-5-12(19)6-3-10)22-23-18(24)28-9-15(25)21-14-8-11(17(26)27)4-7-13(14)20/h2-8H,9H2,1H3,(H,21,25)/f/h21H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -2447.793285 |
| Input SMILES | O=C(Nc1cc(ccc1Cl)C(=O)[O-])CSc1nnc(n1C)c1ccc(cc1)Cl |
| Number of orbitals | 458 |
| Number of virtual orbitals | 346 |
| Standard InChI | InChI=1S/C18H13Cl2N4O3S/c1-24-16(10-2-5-12(19)6-3-10)22-23-18(24)28-9-15(25)21-14-8-11(17(26)27)4-7-13(14)20/h2-8H,9H2,1H3,(H,21,25) |
| Total Energy | -2447.768815 |
| Entropy | 2.910884D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2447.767871 |
| Standard InChI Key | InChIKey=HPOPXSKISZVNMJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1[C]([N][N][C]1[C]2[CH][CH][C](Cl)[CH][CH]2)SCC(=O)N[C]3[CH][C]([CH][CH][C]3Cl)[C](=O)=O |
| SMILES | O=C(N[C]1[CH][C]([CH][CH][C]1Cl)[C](=O)=O)CS[C]1[N][N][C](N1C)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2447.854659 |
| Thermal correction to Energy | 0.335431 |
| Thermal correction to Enthalpy | 0.336375 |
| Thermal correction to Gibbs energy | 0.249587 |
