| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCSC1=NSC2=NC(=O)/C(=C\c3cc(c(c(c3)Cl)OC(=O)c4cccs4)OC)/C(=[NH2+])N21 |
| Molar mass | 507.00222 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.63382 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.36775 |
| InChI | InChI=1/C20H16ClN4O4S3/c1-3-30-20-24-32-19-23-17(26)11(16(22)25(19)20)7-10-8-12(21)15(13(9-10)28-2)29-18(27)14-5-4-6-31-14/h4-9H,3,22H2,1-2H3 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2935.301178 |
| Input SMILES | CCSC1=NSC2=NC(=O)/C(=C\c3cc(Cl)c(c(c3)OC)OC(=O)c3cccs3)/C(=[NH2+])N12 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C20H16ClN4O4S3/c1-3-30-20-24-32-19-23-17(26)11(16(22)25(19)20)7-10-8-12(21)15(13(9-10)28-2)29-18(27)14-5-4-6-31-14/h4-9H,3,22H2,1-2H3 |
| Total Energy | -2935.272589 |
| Entropy | 3.178266D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2935.271645 |
| Standard InChI Key | InChIKey=NNANUYKRQCUAEY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCSC1=NSC2=NC(=O)[C]([CH][C]3[CH][C](Cl)[C](OC(=O)c4sccc4)[C]([CH]3)OC)[C](N)N12 |
| SMILES | CCSC1=NSC2=NC(=O)[C]([C]([NH2])N12)[CH][C]1[CH][C]([C]([C]([CH]1)[Cl])OC(=O)C1=[CH][CH]=[CH]S1)OC |
| Gibbs energy | -2935.366405 |
| Thermal correction to Energy | 0.396339 |
| Thermal correction to Enthalpy | 0.397283 |
| Thermal correction to Gibbs energy | 0.302522 |
